Permethrin_trans_CONF44_gas

Title:	Permethrin_trans_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411143
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF44_gas
Cl	2.639354	0.529722	1.567532
Cl	3.287647	-1.365134	3.639824
O	-1.849798	-2.308173	-0.865924
O	-0.373324	-0.942694	-1.851525
O	-2.357878	3.178195	-0.069975
C	1.685847	-3.143892	-1.034070
C	1.709407	-2.004656	-0.060624
C	0.390911	-2.681369	-0.404294
C	2.173077	-4.508260	-0.605893
C	1.995328	-2.844675	-2.481164
C	2.247830	-2.125756	1.298157
C	-0.617562	-1.874413	-1.130629
C	2.664332	-1.119094	2.056672
C	-2.947890	-1.531607	-1.362092
C	-3.220947	-0.365179	-0.456374
C	-2.674227	0.880956	-0.736612
C	-3.981559	-0.543715	0.693560
C	-2.864058	1.934386	0.148892
C	-4.191364	0.521013	1.555179
C	-3.627655	1.759085	1.295026
C	-1.184398	3.328637	-0.755636
C	-1.138207	4.313591	-1.730311
C	-0.057886	2.568907	-0.464206
C	0.044322	4.541069	-2.417702
C	1.112649	2.797374	-1.169163
C	1.171523	3.781149	-2.145758
H	1.821392	-1.027973	-0.517523
H	-0.022880	-3.345717	0.345746
H	1.871623	-4.778121	0.405941
H	1.773432	-5.274336	-1.271728
H	3.261955	-4.561300	-0.655509
H	1.473229	-3.542010	-3.138964
H	1.718683	-1.835970	-2.775394
H	3.065628	-2.965259	-2.656783
H	2.309263	-3.111912	1.741346
H	-2.760084	-1.208881	-2.387045
H	-3.791235	-2.221317	-1.369882
H	-2.084435	1.017308	-1.633134
H	-4.410100	-1.513312	0.914625
H	-4.789119	0.385608	2.446714
H	-3.774930	2.591055	1.970838
H	-2.025047	4.896430	-1.941478
H	-0.090040	1.802242	0.299207
H	0.078455	5.311564	-3.176568
H	1.986055	2.197544	-0.950233
H	2.090171	3.953726	-2.689743

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.720022
Cl2	C13	1.719136
O3	C12	1.332900
O3	C14	1.433542
O4	C12	1.203097
O5	C18	1.360581
O5	C21	1.367413
C6	C7	1.498670
C6	C10	1.509765
C6	C9	1.510705
C6	C8	1.512417
C7	H27	1.084070
C7	C8	1.521342
C7	C11	1.466578
C8	H28	1.084039
C8	C12	1.481809
C9	H31	1.091298
C9	H29	1.089728
C9	H30	1.090837
C10	H34	1.091295
C10	H32	1.091588
C10	H33	1.086549
C11	H35	1.082910
C11	C13	1.327474
C14	H36	1.090849
C14	H37	1.089491
C14	C15	1.501812
C15	C17	1.390235
C15	C16	1.389348
C16	H38	1.081757
C16	C18	1.389197
C17	C19	1.385659
C17	H39	1.082883
C18	C20	1.388321
C19	C20	1.385016
C19	H40	1.081887
C20	H41	1.081936
C21	C23	1.389658
C21	C22	1.386456
C22	C24	1.386588
C22	H42	1.082025
C23	H43	1.082409
C23	C25	1.385393
C24	C26	1.386367
C24	H44	1.081991
C25	H45	1.081926
C25	C26	1.387450
C26	H46	1.081488

Total SCF energy

	Value	Units
Total Energy	-1958.42595048	Eh
Nuclear Repulsion	2598.10159382	Eh
Electronic Energy	-4556.52754430	Eh
One Electron Energy	-7849.58781752	Eh
Two Electron Energy	3293.06027322	Eh
Potential Energy	-3911.04825315	Eh
Kinetic Energy	1952.62230266	Eh
Virial Ratio	2.00297223
Dispersion correction	-0.024386352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.12419	9.96787	-0.15632
y	-11.29764	10.08849	-1.20915
z	-23.17538	22.85231	-0.32307
μ [Debye]			3.20595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42595048	Eh
Final Single Point Energy	-1958.45033684
Nuclear Repulsion	2598.10159382	Eh
Dispersion correction	-0.024386352	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License