Permethrin_cis_CONF15_gas

Title:	Permethrin_cis_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411365
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF15_gas
Cl	-3.899672	-0.802510	-0.784003
Cl	-2.107673	-0.831545	-3.046070
O	1.402154	2.288908	1.457583
O	0.665729	2.650796	-0.618024
O	2.699422	-2.457915	0.088972
C	-2.161562	2.769087	0.653284
C	-1.941907	1.304445	0.411809
C	-0.883785	2.125419	1.141011
C	-3.153382	3.130491	1.734375
C	-2.173004	3.736717	-0.503675
C	-1.700490	0.748610	-0.928162
C	0.440007	2.388899	0.533842
C	-2.469832	-0.165765	-1.504313
C	2.744449	2.372625	0.986982
C	3.130761	1.181322	0.154108
C	2.715411	-0.089222	0.534264
C	3.917161	1.341978	-0.976638
C	3.070326	-1.189308	-0.233498
C	4.294161	0.231922	-1.718500
C	3.868151	-1.034695	-1.360407
C	1.543920	-2.662141	0.791292
C	1.617925	-3.386135	1.970637
C	0.321283	-2.203746	0.316077
C	0.456534	-3.658108	2.679541
C	-0.830155	-2.475501	1.037415
C	-0.768473	-3.200564	2.219645
H	-2.492572	0.644023	1.072615
H	-0.834232	1.935322	2.206696
H	-4.166916	3.152998	1.331117
H	-3.140746	2.417526	2.559656
H	-2.935604	4.117689	2.145270
H	-3.181144	3.788280	-0.917514
H	-1.903902	4.737882	-0.163229
H	-1.495691	3.469408	-1.307947
H	-0.841844	1.088112	-1.492623
H	2.903365	3.297553	0.428149
H	3.347173	2.420836	1.894782
H	2.107037	-0.220294	1.420581
H	4.221661	2.332662	-1.289171
H	4.906114	0.356790	-2.601960
H	4.140064	-1.902493	-1.946442
H	2.579278	-3.737621	2.321601
H	0.265333	-1.648742	-0.612159
H	0.513802	-4.228723	3.597104
H	-1.784485	-2.130444	0.662972
H	-1.672751	-3.413238	2.773740

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	1.723001
Cl2	C13	1.717975
O3	C14	1.424861
O3	C12	1.337543
O4	C12	1.202637
O5	C21	1.367533
O5	C18	1.360485
C6	C7	1.500578
C6	C8	1.511589
C6	C10	1.508308
C6	C9	1.510986
C7	C8	1.524912
C7	H27	1.084460
C7	C11	1.470631
C8	H28	1.083641
C8	C12	1.480034
C9	H30	1.090673
C9	H29	1.091043
C9	H31	1.091248
C10	H32	1.090994
C10	H33	1.091169
C10	H34	1.084924
C11	H35	1.082197
C11	C13	1.326619
C14	H36	1.092264
C14	H37	1.090734
C14	C15	1.504034
C15	C17	1.386659
C15	C16	1.389718
C16	C18	1.387664
C16	H38	1.082985
C17	C19	1.387340
C17	H39	1.082521
C18	C20	1.389372
C19	H40	1.081933
C19	C20	1.383486
C20	H41	1.081872
C21	C23	1.389531
C21	C22	1.385821
C22	H42	1.082090
C22	C24	1.387567
C23	H43	1.082951
C23	C25	1.385637
C24	H44	1.082036
C24	C26	1.386179
C25	C26	1.388232
C25	H45	1.081674
C26	H46	1.081652

Total SCF energy

	Value	Units
Total Energy	-1958.42486394	Eh
Nuclear Repulsion	2666.98099732	Eh
Electronic Energy	-4625.40586126	Eh
One Electron Energy	-7987.18205772	Eh
Two Electron Energy	3361.77619646	Eh
Potential Energy	-3911.05185976	Eh
Kinetic Energy	1952.62699582	Eh
Virial Ratio	2.00296927
Dispersion correction	-0.026893164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.28782	-8.32706	-0.03924
y	17.12865	-16.43499	0.69367
z	17.04267	-16.02801	1.01466
μ [Debye]			3.12573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42486394	Eh
Final Single Point Energy	-1958.45175711
Nuclear Repulsion	2666.98099732	Eh
Dispersion correction	-0.026893164	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License