Cyfluthrin_CONF44_octanol

Title:	Cyfluthrin_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455152
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF44_octanol
Cl	-3.257815	5.100105	0.425767
Cl	-5.508580	4.031237	-1.025641
F	4.524772	-2.246666	2.498698
O	0.696323	0.603647	-1.510539
O	0.832382	2.113620	0.129144
O	2.741908	-3.480173	0.983609
N	2.642210	-0.394815	-3.981630
C	-1.909730	0.804083	0.928745
C	-2.142539	2.144740	0.294656
C	-1.278686	1.118660	-0.415032
C	-2.998299	-0.240714	0.913832
C	-1.066584	0.750168	2.179560
C	-3.432470	2.506426	-0.305002
C	0.168206	1.360989	-0.534535
C	-3.979449	3.715005	-0.296757
C	2.113576	0.640063	-1.641610
C	2.794104	-0.140325	-0.543559
C	2.390452	0.053840	-2.954959
C	2.429679	-1.465565	-0.324878
C	3.747235	0.468211	0.255760
C	3.010302	-2.180358	0.708950
C	4.347402	-0.248537	1.281040
C	3.967582	-1.552330	1.502064
C	1.507841	-3.999594	0.672818
C	0.336478	-3.389820	1.103204
C	1.474516	-5.187586	-0.039087
C	-0.880804	-3.982706	0.803159
C	0.248833	-5.775626	-0.321714
C	-0.930911	-5.174502	0.091980
H	-1.590496	2.959482	0.749269
H	-1.724203	0.606464	-1.260103
H	-3.727636	-0.044240	1.701271
H	-3.533589	-0.296237	-0.032427
H	-2.569437	-1.226597	1.099840
H	-0.478514	-0.168960	2.214103
H	-0.385496	1.590993	2.280460
H	-1.717824	0.753254	3.054230
H	-3.993602	1.726528	-0.805261
H	2.483781	1.670157	-1.660750
H	1.693091	-1.942352	-0.961135
H	4.025782	1.500237	0.089662
H	5.092219	0.209491	1.918313
H	0.367691	-2.466097	1.668436
H	2.397643	-5.649771	-0.365256
H	-1.796128	-3.510409	1.135749
H	0.220260	-6.704727	-0.875756
H	-1.884636	-5.632220	-0.135324

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	C15	1.720842
Cl2	C15	1.723228
F3	C23	1.336354
O4	C16	1.423767
O4	C14	1.343525
O5	C14	1.203351
O6	C21	1.355357
O6	C24	1.374522
N7	C18	1.148358
C8	C9	1.501210
C8	C10	1.517535
C8	C11	1.508909
C8	C12	1.509417
C9	H30	1.084080
C9	C13	1.467763
C9	C10	1.517478
C10	C14	1.471904
C10	H31	1.083963
C11	H32	1.091144
C11	H34	1.091094
C11	H33	1.088588
C12	H37	1.090491
C12	H35	1.091703
C12	H36	1.086760
C13	C15	1.326619
C13	H38	1.083222
C16	C17	1.509251
C16	C18	1.464651
C16	H39	1.094766
C17	C19	1.391721
C17	C20	1.384805
C19	C21	1.384504
C19	H40	1.083841
C20	H41	1.081783
C20	C22	1.387490
C21	C23	1.392779
C22	H42	1.081970
C22	C23	1.375860
C24	C26	1.385368
C24	C25	1.388938
C25	H43	1.083386
C25	C27	1.386837
C26	C28	1.388513
C26	H44	1.082666
C27	C29	1.388763
C27	H45	1.082358
C28	H46	1.082131
C28	C29	1.387187
C29	H47	1.082019

Solvation input


CPCM Dielectric	-0.03356698Eh
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	-2149.93855998	Eh
Nuclear Repulsion	2953.38315108	Eh
Electronic Energy	-5103.32171106	Eh
One Electron Energy	-8819.34050812	Eh
Two Electron Energy	3716.01879706	Eh
Potential Energy	-4293.41300356	Eh
Kinetic Energy	2143.47444358	Eh
Virial Ratio	2.00301572
Dispersion correction	-0.025749586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20301	-2.35182	-1.14882
y	-26.06240	25.49391	-0.56849
z	7.23185	-6.29031	0.94154
μ [Debye]			4.04254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93855998	Eh
Final Single Point Energy	-2149.96430957
CPCM Dielectric	-0.03356698	Eh
Nuclear Repulsion	2953.38315108	Eh
Dispersion correction	-0.025749586	Eh

Report data

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