Cyhalothrin_CONF33_water

Title:	Cyhalothrin_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456042
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_CONF33_water
Cl	2.855442	-4.338382	0.491858
F	5.651055	-3.679737	-0.493554
F	4.997764	-2.461875	-2.143177
F	4.411537	-4.526831	-2.027286
O	-1.447495	-0.067791	-1.511908
O	-1.447567	-1.520844	0.186597
O	-3.401612	3.804160	1.243376
N	-3.518875	0.782097	-3.933893
C	1.347597	-0.142382	0.705092
C	1.554092	-1.506507	0.105130
C	0.607144	-0.523919	-0.558028
C	0.623899	-0.079331	2.027200
C	2.392601	0.934537	0.550678
C	2.774509	-1.876548	-0.614746
C	-0.840673	-0.787914	-0.551776
C	3.391810	-3.049950	-0.530419
C	-2.859277	-0.175164	-1.591746
C	4.617135	-3.421785	-1.302834
C	-3.583791	0.606679	-0.518386
C	-3.206537	0.360538	-2.910472
C	-3.092650	1.833279	-0.091606
C	-4.780622	0.111223	-0.019963
C	-3.819121	2.560190	0.841362
C	-5.498195	0.856184	0.903708
C	-5.020154	2.081308	1.343384
C	-2.122179	3.935429	1.734191
C	-1.637021	3.078345	2.712884
C	-1.351084	4.986426	1.260709
C	-0.362931	3.286065	3.222028
C	-0.078997	5.183386	1.781032
C	0.421200	4.334612	2.759275
H	1.070545	-2.307392	0.651688
H	0.971652	-0.043003	-1.458420
H	1.353940	-0.037290	2.836876
H	0.012079	0.821046	2.087978
H	-0.015771	-0.938864	2.210979
H	2.841386	0.955524	-0.440632
H	1.941600	1.912227	0.726903
H	3.190607	0.802057	1.282141
H	3.199843	-1.136632	-1.282021
H	-3.180125	-1.222074	-1.571517
H	-2.167619	2.233527	-0.489472
H	-5.152623	-0.847976	-0.356455
H	-6.431774	0.475205	1.294553
H	-5.574556	2.664380	2.067465
H	-2.246103	2.263697	3.085219
H	-1.743162	5.645107	0.496236
H	0.014668	2.622839	3.989341
H	0.524250	6.002421	1.411974
H	1.412731	4.491289	3.162278

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	1.729970
F2	C18	1.338082
F3	C18	1.331346
F4	C18	1.337246
O5	C17	1.418108
O5	C15	1.344866
O6	C15	1.204451
O7	C26	1.376619
O7	C23	1.372367
N8	C20	1.150069
C9	C12	1.508537
C9	C10	1.504471
C9	C11	1.513048
C9	C13	1.508520
C10	H32	1.083494
C10	C14	1.464435
C10	C11	1.517224
C11	H33	1.083906
C11	C15	1.471702
C12	H36	1.087083
C12	H34	1.091010
C12	H35	1.090274
C13	H37	1.088368
C13	H39	1.090597
C13	H38	1.091025
C14	C16	1.328550
C14	H40	1.083347
C16	C18	1.495429
C17	C19	1.512713
C17	C20	1.465129
C17	H41	1.095159
C19	C21	1.388491
C19	C22	1.387914
C21	H42	1.083595
C21	C23	1.388016
C22	H43	1.082439
C22	C24	1.386739
C23	C25	1.387024
C24	H44	1.081422
C24	C25	1.386639
C25	H45	1.082418
C26	C27	1.388456
C26	C28	1.386855
C27	C29	1.387689
C27	H46	1.083174
C28	H47	1.082592
C28	C30	1.388429
C29	C31	1.388687
C29	H48	1.082229
C30	H49	1.082095
C30	C31	1.388371
C31	H50	1.081708

Solvation input


CPCM Dielectric	-0.04009026Eh
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	-1928.17501623	Eh
Nuclear Repulsion	3156.64917719	Eh
Electronic Energy	-5084.82419342	Eh
One Electron Energy	-8919.61533572	Eh
Two Electron Energy	3834.79114230	Eh
Potential Energy	-3849.77281755	Eh
Kinetic Energy	1921.59780132	Eh
Virial Ratio	2.00342278
Dispersion correction	-0.027233316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.67228	26.98230	0.31002
y	39.03136	-37.99262	1.03874
z	21.28490	-19.57191	1.71299
μ [Debye]			5.15266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17501623	Eh
Final Single Point Energy	-1928.20224955
CPCM Dielectric	-0.04009026	Eh
Nuclear Repulsion	3156.64917719	Eh
Dispersion correction	-0.027233316	Eh

Report data

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