Cyfluthrin_CONF41_water

Title:	Cyfluthrin_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455288
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_CONF41_water
Cl	-4.245735	4.350873	0.032244
Cl	-5.583899	3.106376	-2.200244
F	5.173483	-3.325840	1.043112
O	1.081228	0.991790	-0.979910
O	0.466158	2.303424	0.733589
O	2.604683	-3.567341	0.426179
N	3.476288	1.976792	-3.042773
C	-2.087954	0.465459	0.597063
C	-2.396612	1.796915	-0.022025
C	-1.169071	1.028294	-0.472384
C	-2.879638	-0.757366	0.201290
C	-1.665028	0.449800	2.045195
C	-3.493024	1.965752	-0.982431
C	0.171739	1.532919	-0.142653
C	-4.321879	3.000472	-1.032879
C	2.452762	1.235515	-0.752561
C	3.161936	-0.006319	-0.247466
C	3.015740	1.646995	-2.041376
C	2.494425	-1.215943	-0.130971
C	4.509356	0.086775	0.080115
C	3.176786	-2.336430	0.322756
C	5.198099	-1.034250	0.512213
C	4.524688	-2.231904	0.630639
C	1.321600	-3.677846	0.912916
C	0.891132	-2.955462	2.018526
C	0.487204	-4.589980	0.285156
C	-0.398564	-3.154732	2.490896
C	-0.797714	-4.783148	0.774145
C	-1.247593	-4.064454	1.873456
H	-2.192409	2.648139	0.617460
H	-1.238815	0.533696	-1.434279
H	-3.092986	-0.804039	-0.865664
H	-2.325810	-1.660675	0.463484
H	-3.829719	-0.784493	0.737663
H	-0.942495	-0.347244	2.231399
H	-1.230532	1.389028	2.379851
H	-2.537841	0.254114	2.671022
H	-3.644440	1.184481	-1.717971
H	2.605410	2.060936	-0.049975
H	1.447893	-1.306943	-0.390802
H	5.031235	1.032097	-0.003958
H	6.248042	-0.976329	0.767482
H	1.546746	-2.249444	2.513031
H	0.841573	-5.145283	-0.574173
H	-0.738320	-2.594775	3.352386
H	-1.449567	-5.495327	0.285361
H	-2.251684	-4.212138	2.248001

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	1.721589
Cl2	C15	1.722397
F3	C23	1.337073
O4	C14	1.349441
O4	C16	1.411451
O5	C14	1.203395
O6	C24	1.376745
O6	C21	1.361301
N7	C18	1.150507
C8	C12	1.508707
C8	C10	1.518172
C8	C9	1.500438
C8	C11	1.509537
C9	C10	1.516726
C9	H30	1.084077
C9	C13	1.467312
C10	H31	1.083851
C10	C14	1.470082
C11	H33	1.091530
C11	H34	1.091369
C11	H32	1.089076
C12	H36	1.087626
C12	H37	1.091675
C12	H35	1.091790
C13	H38	1.083665
C13	C15	1.326722
C16	C18	1.465368
C16	C17	1.516641
C16	H39	1.094645
C17	C20	1.389790
C17	C19	1.386482
C19	H40	1.082138
C19	C21	1.388156
C20	C22	1.384837
C20	H41	1.083079
C21	C23	1.386563
C22	H42	1.082080
C22	C23	1.379087
C24	C25	1.389070
C24	C26	1.386466
C25	C27	1.387861
C25	H43	1.082971
C26	H44	1.082767
C26	C28	1.388322
C27	C29	1.389128
C27	H45	1.082197
C28	C29	1.388307
C28	H46	1.082137
C29	H47	1.081801

Solvation input


CPCM Dielectric	-0.03802619Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92348935	Eh
Nuclear Repulsion	2951.05270950	Eh
Electronic Energy	-5100.97619884	Eh
One Electron Energy	-8814.24450445	Eh
Two Electron Energy	3713.26830561	Eh
Potential Energy	-4293.35509771	Eh
Kinetic Energy	2143.43160836	Eh
Virial Ratio	2.00302873
Dispersion correction	-0.026246369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.55592	-2.64836	-1.09244
y	-22.27053	20.95458	-1.31595
z	14.35213	-13.00047	1.35166
μ [Debye]			5.54097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92348935	Eh
Final Single Point Energy	-2149.94973571
CPCM Dielectric	-0.03802619	Eh
Nuclear Repulsion	2951.0527095	Eh
Dispersion correction	-0.026246369	Eh

Report data

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