Permethrin_trans_CONF20_gas

Title:	Permethrin_trans_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418003
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_CONF20_gas
Cl	1.287641	0.394924	1.885969
Cl	4.145514	0.614243	1.551885
O	-1.421812	-1.969780	0.071166
O	-1.131982	-3.555786	1.619225
O	-1.958578	2.959152	-0.622777
C	1.282514	-2.988386	-1.032299
C	1.367236	-1.655628	-0.365315
C	0.746713	-2.821607	0.377212
C	2.530373	-3.831021	-1.150762
C	0.346315	-3.151569	-2.205957
C	2.637767	-1.064899	0.102647
C	-0.686160	-2.844228	0.761379
C	2.686147	-0.143842	1.055639
C	-2.775959	-1.760909	0.454638
C	-3.214241	-0.451777	-0.136690
C	-2.356395	0.641955	-0.096676
C	-4.477608	-0.314853	-0.694806
C	-2.754689	1.854895	-0.638579
C	-4.879190	0.912268	-1.204989
C	-4.021596	1.997848	-1.191881
C	-0.599568	2.820940	-0.676098
C	0.016613	2.003572	-1.617087
C	0.159607	3.569504	0.209064
C	1.399845	1.934992	-1.653957
C	1.543966	3.498095	0.154654
C	2.170051	2.679231	-0.771120
H	0.651002	-0.917212	-0.715248
H	1.359641	-3.281306	1.143949
H	3.181435	-3.746060	-0.280416
H	2.268440	-4.884331	-1.258837
H	3.109340	-3.544568	-2.031161
H	-0.029806	-4.174366	-2.263411
H	-0.508238	-2.481085	-2.164141
H	0.881141	-2.946164	-3.135075
H	3.569380	-1.352157	-0.368660
H	-3.403199	-2.582018	0.098360
H	-2.855924	-1.742015	1.544655
H	-1.374691	0.545543	0.349152
H	-5.148661	-1.163724	-0.737743
H	-5.864964	1.018373	-1.638130
H	-4.321236	2.951382	-1.606097
H	-0.577817	1.427848	-2.315063
H	-0.335726	4.201480	0.934200
H	1.879257	1.297278	-2.385039
H	2.134647	4.078680	0.850748
H	3.249042	2.615405	-0.801273

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	1.713341
Cl2	C13	1.717762
O3	C14	1.422811
O3	C12	1.335005
O4	C12	1.200405
O5	C21	1.367060
O5	C18	1.361406
C6	C7	1.492746
C6	C8	1.517109
C6	C10	1.510156
C6	C9	1.510371
C7	C11	1.477227
C7	C8	1.515223
C7	H27	1.086601
C8	H28	1.083923
C8	C12	1.483651
C9	H30	1.090757
C9	H31	1.091953
C9	H29	1.090230
C10	H34	1.091554
C10	H33	1.086995
C10	H32	1.091275
C11	C13	1.326228
C11	H35	1.082844
C14	H37	1.093110
C14	H36	1.092970
C14	C15	1.501861
C15	C17	1.387926
C15	C16	1.390594
C16	H38	1.082497
C16	C18	1.386910
C17	H39	1.082930
C17	C19	1.388301
C18	C20	1.389832
C19	C20	1.383518
C19	H40	1.081952
C20	H41	1.081936
C21	C23	1.385715
C21	C22	1.390406
C22	H42	1.082578
C22	C24	1.385422
C23	C25	1.387267
C23	H43	1.081929
C24	H44	1.082126
C24	C26	1.387988
C25	H45	1.081910
C25	C26	1.385488
C26	H46	1.081298

Total SCF energy

	Value	Units
Total Energy	-1958.42148904	Eh
Nuclear Repulsion	2716.34176981	Eh
Electronic Energy	-4674.76325884	Eh
One Electron Energy	-8085.61794157	Eh
Two Electron Energy	3410.85468273	Eh
Potential Energy	-3911.04951175	Eh
Kinetic Energy	1952.62802272	Eh
Virial Ratio	2.00296701
Dispersion correction	-0.029657723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.84351	10.12232	0.27881
y	-14.77443	14.67164	-0.10279
z	-20.26146	19.17645	-1.08501
μ [Debye]			2.85944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42148904	Eh
Final Single Point Energy	-1958.45114676
Nuclear Repulsion	2716.34176981	Eh
Dispersion correction	-0.029657723	Eh

Report data

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