Cyhalothrin_CONF142_water

Title:	Cyhalothrin_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456022
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_CONF142_water
Cl	1.246266	-0.286035	-0.967898
F	4.181656	0.141433	-1.265740
F	4.785269	-0.998977	0.457383
F	3.571849	0.762730	0.695242
O	-1.899815	-1.367144	0.479393
O	-1.806551	-3.251973	-0.709111
O	-1.660899	3.683507	0.734956
N	-2.583224	-0.815008	-2.824647
C	0.601482	-4.054786	1.134137
C	1.149010	-3.157790	0.082518
C	-0.074224	-2.720845	0.873432
C	-0.038845	-5.355883	0.718272
C	1.318793	-4.142352	2.459973
C	2.399423	-2.384146	0.236235
C	-1.329431	-2.533651	0.134778
C	2.534736	-1.137700	-0.196421
C	-3.035411	-0.931171	-0.246932
C	3.777017	-0.311327	-0.074493
C	-3.354345	0.476391	0.194821
C	-2.758492	-0.906802	-1.691209
C	-2.323196	1.406741	0.271035
C	-4.662413	0.839699	0.468481
C	-2.617488	2.716523	0.613508
C	-4.939272	2.155739	0.819660
C	-3.927624	3.096929	0.889227
C	-0.451591	3.536369	0.090298
C	0.700925	3.649440	0.850523
C	-0.385460	3.340355	-1.283429
C	1.938645	3.568645	0.225649
C	0.857226	3.246289	-1.892084
C	2.021562	3.358169	-1.142918
H	0.939405	-3.456097	-0.942127
H	0.111522	-1.963622	1.625938
H	0.709793	-6.149273	0.752802
H	-0.842205	-5.630261	1.403172
H	-0.443898	-5.334754	-0.290643
H	1.745228	-3.187858	2.771143
H	0.630170	-4.467585	3.240805
H	2.128904	-4.871985	2.406058
H	3.247449	-2.869448	0.706812
H	-3.891689	-1.592147	-0.080685
H	-1.303721	1.107875	0.063271
H	-5.458224	0.109109	0.405742
H	-5.956564	2.452782	1.035593
H	-4.147660	4.122304	1.156824
H	0.631831	3.804775	1.919422
H	-1.289395	3.260013	-1.874067
H	2.838855	3.665858	0.817375
H	0.912468	3.087511	-2.961134
H	2.987086	3.284274	-1.625226

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	1.726460
F2	C18	1.337084
F3	C18	1.331288
F4	C18	1.337230
O5	C15	1.343442
O5	C17	1.416756
O6	C15	1.206557
O7	C23	1.365602
O7	C26	1.378281
N8	C20	1.150577
C9	C13	1.509981
C9	C10	1.486705
C9	C11	1.517875
C9	C12	1.508581
C10	C14	1.478407
C10	H32	1.087575
C10	C11	1.520779
C11	H33	1.083584
C11	C15	1.468399
C12	H35	1.090761
C12	H36	1.087393
C12	H34	1.091384
C13	H37	1.090749
C13	H39	1.091582
C13	H38	1.090723
C14	C16	1.326321
C14	H40	1.084486
C16	C18	1.497004
C17	C19	1.509336
C17	C20	1.470787
C17	H41	1.094413
C19	C22	1.384891
C19	C21	1.390909
C21	C23	1.385433
C21	H42	1.082505
C22	C24	1.389942
C22	H43	1.082134
C23	C25	1.391828
C24	H44	1.081547
C24	C25	1.383514
C25	H45	1.082321
C26	C28	1.389216
C26	C27	1.385287
C27	C29	1.388865
C27	H46	1.082335
C28	H47	1.082777
C28	C30	1.386931
C29	H48	1.081651
C29	C31	1.387138
C30	C31	1.389045
C30	H49	1.082188
C31	H50	1.081812

Solvation input


CPCM Dielectric	-0.03983853Eh
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	-1928.17092773	Eh
Nuclear Repulsion	3359.96457556	Eh
Electronic Energy	-5288.13550329	Eh
One Electron Energy	-9328.00911345	Eh
Two Electron Energy	4039.87361016	Eh
Potential Energy	-3849.77596393	Eh
Kinetic Energy	1921.60503620	Eh
Virial Ratio	2.00341688
Dispersion correction	-0.029656963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.51262	19.58327	0.07065
y	-13.02694	11.94292	-1.08402
z	11.73048	-9.17772	2.55276
μ [Debye]			7.05168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17092773	Eh
Final Single Point Energy	-1928.20058469
CPCM Dielectric	-0.03983853	Eh
Nuclear Repulsion	3359.96457556	Eh
Dispersion correction	-0.029656963	Eh

Report data

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