Cyhalothrin_CONF43_octanol

Title:	Cyhalothrin_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455967
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF43_octanol
Cl	4.611491	-0.868490	0.149774
F	4.508307	-4.638489	-0.763408
F	5.465310	-3.655989	0.897423
F	6.051700	-3.180026	-1.112059
O	-1.767522	-1.598389	0.470244
O	-0.314159	0.093723	0.603318
O	-3.726236	3.905463	0.215007
N	-4.593744	-2.479698	1.910934
C	0.720886	-1.421285	-1.991787
C	1.698858	-1.503610	-0.848577
C	0.250564	-1.883038	-0.629022
C	0.359337	-0.047844	-2.501733
C	0.738698	-2.466103	-3.080158
C	2.718958	-2.551041	-0.785468
C	-0.591929	-1.007728	0.207154
C	3.974119	-2.383868	-0.383997
C	-2.731471	-0.809125	1.160415
C	4.997446	-3.472819	-0.342371
C	-3.304526	0.271483	0.273237
C	-3.766233	-1.757327	1.576636
C	-3.246438	1.591765	0.690863
C	-3.849165	-0.059806	-0.962858
C	-3.723261	2.591645	-0.147962
C	-4.334308	0.947451	-1.781102
C	-4.266065	2.274885	-1.384452
C	-2.665900	4.452306	0.885667
C	-1.348857	4.081010	0.640397
C	-2.960177	5.458459	1.795813
C	-0.327209	4.722818	1.326463
C	-1.927113	6.098168	2.464781
C	-0.607486	5.730572	2.239335
H	1.983498	-0.544085	-0.432886
H	0.020127	-2.940232	-0.556305
H	-0.660680	-0.038116	-2.890888
H	0.439179	0.731347	-1.746780
H	1.026756	0.224849	-3.320822
H	0.891799	-3.477486	-2.705769
H	-0.211323	-2.460590	-3.617006
H	1.528086	-2.251889	-3.802859
H	2.426073	-3.548208	-1.091904
H	-2.305102	-0.371740	2.069078
H	-2.825273	1.833730	1.659272
H	-3.898128	-1.091472	-1.288975
H	-4.761629	0.701247	-2.744153
H	-4.634295	3.062990	-2.029130
H	-1.109939	3.303716	-0.075062
H	-3.990954	5.740142	1.972940
H	0.698018	4.431447	1.136980
H	-2.159862	6.883695	3.172301
H	0.195811	6.226455	2.768253

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	C16	1.728446
F2	C18	1.332410
F3	C18	1.337736
F4	C18	1.337759
O5	C15	1.341684
O5	C17	1.424244
O6	C15	1.203036
O7	C26	1.368625
O7	C23	1.363038
N8	C20	1.148194
C9	C11	1.513786
C9	C10	1.506697
C9	C12	1.509007
C9	C13	1.508812
C10	C11	1.513184
C10	H32	1.083747
C10	C14	1.463454
C11	C15	1.474840
C11	H33	1.084458
C12	H35	1.087873
C12	H36	1.091200
C12	H34	1.091774
C13	H39	1.091475
C13	H38	1.091227
C13	H37	1.089267
C14	C16	1.328366
C14	H40	1.083525
C16	C18	1.494906
C17	H41	1.094881
C17	C20	1.463919
C17	C19	1.511023
C19	C22	1.390796
C19	C21	1.385976
C21	H42	1.083394
C21	C23	1.389513
C22	H43	1.083090
C22	C24	1.385443
C23	C25	1.387040
C24	H44	1.081983
C24	C25	1.387108
C25	H45	1.082734
C26	C28	1.388275
C26	C27	1.390187
C27	H46	1.083120
C27	C29	1.387937
C28	H47	1.083153
C28	C30	1.387071
C29	H48	1.082539
C29	C31	1.388329
C30	H49	1.082501
C30	C31	1.388297
C31	H50	1.082100

Solvation input


CPCM Dielectric	-0.03321526Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18974337	Eh
Nuclear Repulsion	3108.30374986	Eh
Electronic Energy	-5036.49349322	Eh
One Electron Energy	-8823.16347208	Eh
Two Electron Energy	3786.66997886	Eh
Potential Energy	-3849.80415548	Eh
Kinetic Energy	1921.61441211	Eh
Virial Ratio	2.00342177
Dispersion correction	-0.025554446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.50440	37.38352	-0.12088
y	27.28320	-26.69649	0.58671
z	-11.99928	10.39889	-1.60039
μ [Debye]			4.34349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18974337	Eh
Final Single Point Energy	-1928.21529781
CPCM Dielectric	-0.03321526	Eh
Nuclear Repulsion	3108.30374986	Eh
Dispersion correction	-0.025554446	Eh

Report data

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