Permethrin_cis_CONF181_gas

Title:	Permethrin_cis_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461017
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_CONF181_gas
Cl	-4.818605	0.715831	-1.944172
Cl	-3.103325	1.714250	-4.033670
O	0.763939	1.473602	1.347835
O	0.281438	2.689764	-0.467105
O	3.631229	-3.148784	0.466564
C	-2.493712	3.021113	0.936314
C	-2.649942	1.852646	0.007648
C	-1.471216	1.905164	0.972825
C	-3.434231	3.074161	2.117317
C	-2.152643	4.388265	0.396910
C	-2.484519	1.978914	-1.446890
C	-0.075758	2.081433	0.509725
C	-3.353429	1.527465	-2.342626
C	2.163891	1.500863	1.043369
C	2.553626	0.346194	0.165504
C	2.889889	-0.870568	0.747704
C	2.571654	0.476141	-1.219107
C	3.232999	-1.953069	-0.051840
C	2.920198	-0.608579	-2.008245
C	3.244953	-1.826693	-1.433542
C	3.010251	-3.673702	1.561463
C	3.806739	-4.360899	2.466992
C	1.636069	-3.591597	1.753504
C	3.223835	-4.971486	3.566157
C	1.068685	-4.199881	2.862623
C	1.854595	-4.891537	3.772504
H	-3.403093	1.132614	0.306532
H	-1.556277	1.231905	1.817760
H	-4.365853	3.571203	1.842362
H	-3.687133	2.079498	2.486188
H	-2.989502	3.631745	2.943409
H	-3.069028	4.893849	0.088763
H	-1.687722	4.995377	1.175475
H	-1.478573	4.373801	-0.453626
H	-1.602231	2.471100	-1.831173
H	2.438377	2.452566	0.587566
H	2.658745	1.430481	2.011619
H	2.892632	-0.970495	1.826969
H	2.308440	1.420237	-1.675658
H	2.934405	-0.508346	-3.085311
H	3.516993	-2.677228	-2.044714
H	4.874244	-4.418991	2.299504
H	1.011486	-3.064219	1.043923
H	3.847986	-5.509731	4.267072
H	-0.001620	-4.137450	3.008953
H	1.403577	-5.365291	4.633720

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	1.721701
Cl2	C13	1.719613
O3	C12	1.333033
O3	C14	1.432937
O4	C12	1.204928
O5	C18	1.362741
O5	C21	1.363802
C6	C9	1.510681
C6	C10	1.508771
C6	C8	1.513993
C6	C7	1.500714
C7	H27	1.083981
C7	C11	1.469350
C7	C8	1.524375
C8	H28	1.083710
C8	C12	1.480823
C9	H30	1.090587
C9	H31	1.091381
C9	H29	1.091133
C10	H32	1.091023
C10	H34	1.085353
C10	H33	1.091284
C11	C13	1.327085
C11	H35	1.080904
C14	H36	1.090338
C14	H37	1.089652
C14	C15	1.501932
C15	C17	1.390812
C15	C16	1.390158
C16	H38	1.083885
C16	C18	1.388814
C17	C19	1.385943
C17	H39	1.081220
C18	C20	1.387521
C19	C20	1.385479
C19	H40	1.081813
C20	H41	1.082103
C21	C23	1.389963
C21	C22	1.388026
C22	H42	1.082125
C22	C24	1.385914
C23	C25	1.386391
C23	H43	1.082468
C24	H44	1.081921
C24	C26	1.387007
C25	C26	1.387057
C25	H45	1.082064
C26	H46	1.081459

Total SCF energy

	Value	Units
Total Energy	-1958.42578752	Eh
Nuclear Repulsion	2466.76898202	Eh
Electronic Energy	-4425.19476955	Eh
One Electron Energy	-7586.72718399	Eh
Two Electron Energy	3161.53241445	Eh
Potential Energy	-3911.03410138	Eh
Kinetic Energy	1952.60831386	Eh
Virial Ratio	2.00297933
Dispersion correction	-0.021678567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87014	-14.77326	0.09688
y	3.19335	-3.07447	0.11888
z	27.82494	-26.55138	1.27356
μ [Debye]			3.26051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42578752	Eh
Final Single Point Energy	-1958.44746609
Nuclear Repulsion	2466.76898202	Eh
Dispersion correction	-0.021678567	Eh

Report data

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