Cyhalothrin_gamma_CONF198_gas

Title:	Cyhalothrin_gamma_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456146
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_gamma_CONF198_gas
Cl	-3.260088	4.421208	-3.000549
F	-1.915340	6.602625	-1.449466
F	-0.680251	5.988446	-3.095178
F	-0.081465	5.537008	-1.076779
O	0.179600	-0.756883	-1.642818
O	0.639127	1.220135	-0.707994
O	0.669501	-3.963197	2.272384
N	1.949989	-3.046843	-3.245079
C	-2.440906	1.137411	-0.056583
C	-2.296528	1.978384	-1.292944
C	-1.630438	0.610492	-1.221039
C	-1.780727	1.544323	1.238226
C	-3.780666	0.472059	0.152204
C	-1.539915	3.233533	-1.290320
C	-0.165850	0.443942	-1.144460
C	-1.884003	4.325198	-1.964060
C	1.551297	-1.113409	-1.533114
C	-1.130397	5.619816	-1.895346
C	1.902780	-1.571783	-0.138131
C	1.755377	-2.195499	-2.499267
C	1.157447	-2.582544	0.453081
C	2.966347	-0.996295	0.538361
C	1.476097	-3.013609	1.731172
C	3.284920	-1.444991	1.811355
C	2.546719	-2.447425	2.416917
C	1.179665	-4.866881	3.163678
C	2.321677	-5.603449	2.876805
C	0.484261	-5.069823	4.345052
C	2.765918	-6.546358	3.789949
C	0.934519	-6.023365	5.245952
C	2.076807	-6.761198	4.975287
H	-3.160956	1.982850	-1.946160
H	-2.118268	-0.155555	-1.812041
H	-2.414100	2.263879	1.759028
H	-1.666447	0.674377	1.886515
H	-0.797471	1.989735	1.120883
H	-3.672522	-0.431649	0.753820
H	-4.462089	1.143337	0.676832
H	-4.252630	0.190442	-0.789380
H	-0.646268	3.291854	-0.685733
H	2.193953	-0.274702	-1.820192
H	0.329694	-3.046626	-0.069490
H	3.536918	-0.198300	0.082030
H	4.111537	-0.999052	2.347594
H	2.798367	-2.779617	3.415501
H	2.853860	-5.449045	1.946619
H	-0.405427	-4.488502	4.548482
H	3.652754	-7.124257	3.566050
H	0.388969	-6.184521	6.166306
H	2.426050	-7.502781	5.680767

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	1.725438
F2	C18	1.334488
F3	C18	1.333460
F4	C18	1.333104
O5	C15	1.345242
O5	C17	1.421513
O6	C15	1.200402
O7	C23	1.358391
O7	C26	1.367961
N8	C20	1.148432
C9	C12	1.509286
C9	C13	1.510378
C9	C11	1.513427
C9	C10	1.502221
C10	C14	1.465561
C10	H32	1.083488
C10	C11	1.523146
C11	C15	1.476015
C11	H33	1.083554
C12	H36	1.085796
C12	H34	1.090943
C12	H35	1.090937
C13	H37	1.091020
C13	H38	1.090956
C13	H39	1.090247
C14	H40	1.080524
C14	C16	1.328177
C16	C18	1.499560
C17	C20	1.464930
C17	H41	1.094920
C17	C19	1.509843
C19	C22	1.385642
C19	C21	1.388053
C21	C23	1.385955
C21	H42	1.083341
C22	H43	1.081936
C22	C24	1.386842
C23	C25	1.391777
C24	H44	1.081531
C24	C25	1.384384
C25	H45	1.082057
C26	C27	1.388892
C26	C28	1.385791
C27	H46	1.082730
C27	C29	1.385734
C28	C30	1.386937
C28	H47	1.082064
C29	H48	1.081932
C29	C31	1.387824
C30	H49	1.081965
C30	C31	1.386535
C31	H50	1.081489

Total SCF energy

	Value	Units
Total Energy	-1928.16438631	Eh
Nuclear Repulsion	3060.38797775	Eh
Electronic Energy	-4988.55236406	Eh
One Electron Energy	-8727.62681654	Eh
Two Electron Energy	3739.07445248	Eh
Potential Energy	-3849.84520444	Eh
Kinetic Energy	1921.68081813	Eh
Virial Ratio	2.00337390
Dispersion correction	-0.024311692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.64917	-5.97154	-0.32238
y	-48.35504	47.57266	-0.78239
z	34.26917	-32.30469	1.96448
μ [Debye]			5.43686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16438631	Eh
Final Single Point Energy	-1928.188698
Nuclear Repulsion	3060.38797775	Eh
Dispersion correction	-0.024311692	Eh

Report data

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