Permethrin_cis_CONF180_gas

Title:	Permethrin_cis_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411347
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_CONF180_gas
Cl	-4.633122	0.421982	-1.843726
Cl	-2.988028	1.437856	-3.980620
O	0.841713	1.588460	1.375155
O	0.325191	2.728570	-0.477903
O	3.456924	-3.104950	0.406361
C	-2.448993	3.070682	0.913508
C	-2.582580	1.853574	0.046678
C	-1.404022	1.979249	1.007128
C	-3.393383	3.163779	2.089410
C	-2.135728	4.417162	0.308943
C	-2.417416	1.904791	-1.411751
C	-0.014807	2.154738	0.525568
C	-3.238999	1.332206	-2.282543
C	2.233918	1.607425	1.036853
C	2.594109	0.453230	0.145924
C	2.843916	-0.791152	0.713949
C	2.665113	0.608821	-1.233621
C	3.152024	-1.875849	-0.096221
C	2.985072	-0.477633	-2.033187
C	3.221763	-1.722282	-1.473858
C	2.794416	-3.593438	1.493890
C	3.539951	-4.312794	2.416847
C	1.422776	-3.443342	1.660300
C	2.908543	-4.887719	3.508720
C	0.806776	-4.015399	2.762452
C	1.541964	-4.738186	3.690519
H	-3.321129	1.134794	0.382316
H	-1.475864	1.348786	1.885597
H	-4.336356	3.621399	1.786182
H	-3.622561	2.184791	2.511825
H	-2.965386	3.776988	2.884246
H	-3.061717	4.886869	-0.025961
H	-1.688158	5.070817	1.059389
H	-1.456590	4.377799	-0.536632
H	-1.574146	2.441043	-1.823210
H	2.504764	2.559355	0.578846
H	2.749659	1.529859	1.993589
H	2.803581	-0.910013	1.790489
H	2.462982	1.573101	-1.678876
H	3.041565	-0.357883	-3.106868
H	3.467715	-2.574435	-2.093631
H	4.606256	-4.423208	2.269505
H	0.837858	-2.890848	0.936360
H	3.493347	-5.450129	4.224462
H	-0.261425	-3.899304	2.889539
H	1.052948	-5.183611	4.546113

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	1.721815
Cl2	C13	1.719771
O3	C14	1.432844
O3	C12	1.332702
O4	C12	1.204922
O5	C18	1.362440
O5	C21	1.363912
C6	C9	1.511054
C6	C10	1.508855
C6	C8	1.513920
C6	C7	1.500197
C7	H27	1.083860
C7	C11	1.468645
C7	C8	1.525535
C8	C12	1.480748
C8	H28	1.083676
C9	H31	1.091316
C9	H29	1.091128
C9	H30	1.090584
C10	H32	1.090982
C10	H34	1.085253
C10	H33	1.091216
C11	C13	1.327076
C11	H35	1.080726
C14	H36	1.090550
C14	H37	1.089655
C14	C15	1.501885
C15	C17	1.390106
C15	C16	1.390519
C16	H38	1.083833
C16	C18	1.388479
C17	C19	1.386384
C17	H39	1.081178
C18	C20	1.387923
C19	C20	1.384927
C19	H40	1.081814
C20	H41	1.082024
C21	C23	1.389826
C21	C22	1.387496
C22	H42	1.082085
C22	C24	1.386146
C23	H43	1.082344
C23	C25	1.386162
C24	H44	1.081937
C24	C26	1.386704
C25	H45	1.081981
C25	C26	1.387166
C26	H46	1.081472

Total SCF energy

	Value	Units
Total Energy	-1958.42580283	Eh
Nuclear Repulsion	2483.86515108	Eh
Electronic Energy	-4442.29095391	Eh
One Electron Energy	-7620.96246039	Eh
Two Electron Energy	3178.67150648	Eh
Potential Energy	-3911.04057989	Eh
Kinetic Energy	1952.61477707	Eh
Virial Ratio	2.00297602
Dispersion correction	-0.021792806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.84278	-13.75644	0.08634
y	5.52948	-5.31931	0.21017
z	27.01840	-25.75398	1.26441
μ [Debye]			3.26536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42580283	Eh
Final Single Point Energy	-1958.44759564
Nuclear Repulsion	2483.86515108	Eh
Dispersion correction	-0.021792806	Eh

Report data

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