Cypermethrin_CONF340_octanol

Title:	Cypermethrin_CONF340_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456830
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF340_octanol
Cl	-0.878556	-3.936796	2.452895
Cl	-3.357988	-5.370778	2.075170
O	0.525246	-0.355012	0.868370
O	1.610863	-1.915858	-0.302695
O	1.371698	3.741466	-2.208576
N	1.326751	1.711708	3.316427
C	-1.220869	-2.357530	-1.605396
C	-0.966500	-3.392729	-0.567402
C	-0.784366	-1.933632	-0.208341
C	-0.275424	-2.248919	-2.775471
C	-2.648387	-2.013092	-1.953908
C	-2.062187	-4.162272	0.061067
C	0.571372	-1.442819	0.079129
C	-2.095028	-4.452950	1.353337
C	1.774800	0.230282	1.211476
C	2.348901	1.063611	0.090296
C	1.501710	1.059547	2.387640
C	1.556767	2.033653	-0.513803
C	3.653081	0.849032	-0.328008
C	2.092825	2.800626	-1.538103
C	4.172122	1.620607	-1.358498
C	3.401583	2.598674	-1.962552
C	0.387724	4.448381	-1.567154
C	-0.831552	4.576565	-2.214800
C	0.615495	5.070743	-0.345718
C	-1.834520	5.339790	-1.632693
C	-0.399540	5.821101	0.229404
C	-1.625438	5.960265	-0.408932
H	-0.037221	-3.946409	-0.679585
H	-1.564392	-1.482662	0.394272
H	0.721340	-2.627130	-2.559855
H	-0.180817	-1.213556	-3.108596
H	-0.667905	-2.828988	-3.613333
H	-3.040922	-2.711997	-2.695899
H	-2.704812	-1.010892	-2.382659
H	-3.312671	-2.037676	-1.089063
H	-2.865542	-4.534319	-0.565100
H	2.497156	-0.533956	1.517306
H	0.534199	2.185356	-0.187840
H	4.258963	0.085898	0.143177
H	5.188584	1.460732	-1.692828
H	3.806052	3.203845	-2.764117
H	-0.991703	4.087340	-3.167833
H	1.571900	4.977234	0.154140
H	-2.785545	5.442505	-2.139515
H	-0.224830	6.306512	1.181256
H	-2.410801	6.550960	0.044108

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	C14	1.719083
Cl2	C14	1.720035
O3	C15	1.421857
O3	C13	1.344750
O4	C13	1.204200
O5	C20	1.361888
O5	C23	1.370896
N6	C17	1.148290
C7	C11	1.509273
C7	C8	1.487875
C7	C10	1.508223
C7	C9	1.523807
C8	C12	1.479087
C8	C9	1.513625
C8	H29	1.087523
C9	H30	1.083954
C9	C13	1.470225
C10	H32	1.091741
C10	H33	1.092032
C10	H31	1.087691
C11	H35	1.091520
C11	H36	1.090795
C11	H34	1.092292
C12	C14	1.324966
C12	H37	1.084382
C15	C16	1.510322
C15	H38	1.095167
C15	C17	1.464794
C16	C19	1.386329
C16	C18	1.390465
C18	H39	1.083933
C18	C20	1.387370
C19	H40	1.082350
C19	C21	1.388035
C20	C22	1.390607
C21	H41	1.081911
C21	C22	1.383917
C22	H42	1.082744
C23	C25	1.389647
C23	C24	1.386546
C24	C26	1.388274
C24	H43	1.083172
C25	H44	1.083195
C25	C27	1.387119
C26	C28	1.387910
C26	H45	1.082528
C27	C28	1.389124
C27	H46	1.082668
C28	H47	1.082109

Solvation input


CPCM Dielectric	-0.03014416Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68479332	Eh
Nuclear Repulsion	2767.23291867	Eh
Electronic Energy	-4817.91771199	Eh
One Electron Energy	-8310.26975098	Eh
Two Electron Energy	3492.35203898	Eh
Potential Energy	-4095.16228532	Eh
Kinetic Energy	2044.47749200	Eh
Virial Ratio	2.00303613
Dispersion correction	-0.024458477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.29537	-3.86193	-0.56656
y	23.67341	-23.98069	-0.30728
z	-27.65380	25.68206	-1.97173
μ [Debye]			5.27271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68479332	Eh
Final Single Point Energy	-2050.7092518
CPCM Dielectric	-0.03014416	Eh
Nuclear Repulsion	2767.23291867	Eh
Dispersion correction	-0.024458477	Eh

Report data

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