Large Language Model (LLM)-based agents have significantly impacted Task-Oriented Dialog Systems (TODS) but continue to face notable performance challenges, especially in zero-shot scenarios. While prior work has noted this performance gap, the behavioral factors driving the performance gap remain under-explored. This study proposes a comprehensive evaluation framework to quantify the behavior gap between AI agents and human experts, focusing on discrepancies in dialog acts, tool usage, and knowledge utilization. Our findings reveal that this behavior gap is a critical factor negatively impacting the performance of LLM agents. Notably, as task complexity increases, the behavior gap widens (correlation: 0.963), leading to a degradation of agent performance on complex task-oriented dialogs. For the most complex task in our study, even the GPT-4o-based agent exhibits low alignment with human behavior, with low F1 scores for dialog acts (0.464), excessive and often misaligned tool usage with a F1 score of 0.139, and ineffective usage of external knowledge. Reducing such behavior gaps leads to significant performance improvement (24.3% on average). This study highlights the importance of comprehensive behavioral evaluations and improved alignment strategies to enhance the effectiveness of LLM-based TODS in handling complex tasks.