Permethrin_cis_CONF142_gas

Title:	Permethrin_cis_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460993
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF142_gas
Cl	-5.424847	2.378820	0.271336
Cl	-5.079377	-0.468336	0.565821
O	0.917340	2.163474	1.605474
O	-0.130940	0.417034	0.688566
O	4.147715	-2.369624	-0.216544
C	-1.303351	2.601212	-1.224880
C	-2.324700	2.441350	-0.136906
C	-0.861472	2.659206	0.222456
C	-1.297890	3.923505	-1.955966
C	-0.937917	1.437287	-2.112494
C	-3.016528	1.170037	0.111295
C	-0.022019	1.606562	0.836056
C	-4.326168	1.052398	0.290674
C	1.888212	1.287438	2.177657
C	2.853935	0.782267	1.142914
C	3.024522	-0.581709	0.961495
C	3.573486	1.681452	0.363058
C	3.905639	-1.048157	-0.006647
C	4.456949	1.207915	-0.592947
C	4.623361	-0.153645	-0.788190
C	3.184460	-3.316135	-0.020197
C	1.847494	-3.115330	-0.343426
C	3.613103	-4.541984	0.469991
C	0.944642	-4.151646	-0.158538
C	2.701082	-5.571681	0.636491
C	1.362186	-5.381173	0.328826
H	-2.933340	3.319251	0.045792
H	-0.636118	3.652092	0.593293
H	-0.310976	4.132444	-2.372222
H	-2.011782	3.907320	-2.780971
H	-1.565944	4.755089	-1.303301
H	-0.950326	0.475662	-1.609364
H	-1.637407	1.386009	-2.948243
H	0.062265	1.577430	-2.525355
H	-2.435699	0.259355	0.153882
H	2.400509	1.899373	2.920373
H	1.404390	0.458412	2.698010
H	2.453865	-1.275338	1.565783
H	3.442964	2.747501	0.499696
H	5.019585	1.904124	-1.200855
H	5.305757	-0.529672	-1.538847
H	1.504433	-2.162845	-0.726599
H	4.658697	-4.681421	0.711351
H	-0.096791	-3.991114	-0.403788
H	3.041291	-6.525847	1.016752
H	0.650420	-6.183646	0.466476

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	1.722459
Cl2	C13	1.719204
O3	C12	1.335871
O3	C14	1.427384
O4	C12	1.203575
O5	C21	1.364659
O5	C18	1.359755
C6	C7	1.500799
C6	C9	1.510952
C6	C8	1.514398
C6	C10	1.508682
C7	C8	1.522379
C7	H27	1.083758
C7	C11	1.468491
C8	C12	1.479610
C8	H28	1.083571
C9	H29	1.091295
C9	H31	1.090576
C9	H30	1.091117
C10	H34	1.091081
C10	H33	1.091051
C10	H32	1.085365
C11	H35	1.080980
C11	C13	1.327092
C14	H36	1.090202
C14	H37	1.091849
C14	C15	1.502835
C15	C16	1.386522
C15	C17	1.390850
C16	H38	1.082559
C16	C18	1.389691
C17	H39	1.082666
C17	C19	1.385168
C18	C20	1.387835
C19	C20	1.385517
C19	H40	1.082044
C20	H41	1.081918
C21	C22	1.390064
C21	C23	1.388065
C22	C24	1.386822
C22	H42	1.082469
C23	H43	1.082111
C23	C25	1.385561
C24	C26	1.386940
C24	H44	1.081897
C25	C26	1.386937
C25	H45	1.082023
C26	H46	1.081444

Total SCF energy

	Value	Units
Total Energy	-1958.42549188	Eh
Nuclear Repulsion	2505.12791735	Eh
Electronic Energy	-4463.55340923	Eh
One Electron Energy	-7663.52149469	Eh
Two Electron Energy	3199.96808546	Eh
Potential Energy	-3911.04573385	Eh
Kinetic Energy	1952.62024197	Eh
Virial Ratio	2.00297306
Dispersion correction	-0.022652487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.01195	-29.35791	0.65405
y	2.07831	-1.27658	0.80172
z	-9.82650	9.69581	-0.13069
μ [Debye]			2.65081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42549188	Eh
Final Single Point Energy	-1958.44814436
Nuclear Repulsion	2505.12791735	Eh
Dispersion correction	-0.022652487	Eh

Report data

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