Cyhalothrin_gamma_CONF106_gas

Title:	Cyhalothrin_gamma_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456087
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_CONF106_gas
Cl	-2.078354	2.002497	2.530672
F	-1.919297	-0.430341	-0.490930
F	-3.393267	-0.262901	1.068928
F	-1.372074	-0.798374	1.561134
O	1.479268	2.092829	-0.114146
O	2.729071	3.807448	0.599475
O	0.404212	-2.892078	-1.329956
N	3.658397	1.396009	-2.555980
C	-0.402251	4.429371	-0.996846
C	-0.986655	3.618787	0.117237
C	0.423452	4.175360	0.247189
C	-0.037295	3.784871	-2.311977
C	-0.917015	5.840916	-1.156666
C	-1.274170	2.183072	-0.024405
C	1.664412	3.369726	0.267286
C	-1.774422	1.421669	0.938365
C	2.621908	1.244218	-0.158984
C	-2.116352	-0.024713	0.764790
C	2.192701	-0.156292	0.188218
C	3.208681	1.329593	-1.501008
C	1.464678	-0.918022	-0.712032
C	2.512546	-0.666612	1.439155
C	1.069149	-2.205034	-0.370103
C	2.115405	-1.951186	1.770324
C	1.402668	-2.730331	0.873847
C	-0.266438	-4.049007	-1.037334
C	-1.299016	-4.075512	-0.109283
C	0.074708	-5.188172	-1.748968
C	-1.987857	-5.258792	0.103580
C	-0.630357	-6.363231	-1.534483
C	-1.659035	-6.405023	-0.606106
H	-1.692556	4.137783	0.758151
H	0.520388	5.028616	0.908114
H	0.725810	4.375359	-2.820238
H	0.350002	2.773019	-2.225355
H	-0.912555	3.749012	-2.962703
H	-1.188711	6.288367	-0.200044
H	-0.163485	6.479414	-1.619532
H	-1.804441	5.855407	-1.791444
H	-1.106028	1.717802	-0.985938
H	3.376333	1.588964	0.553333
H	1.216977	-0.537283	-1.695736
H	3.073094	-0.070067	2.147341
H	2.371560	-2.360583	2.738100
H	1.118178	-3.737707	1.145441
H	-1.565023	-3.183794	0.440686
H	0.879252	-5.146199	-2.471264
H	-2.794021	-5.279171	0.824830
H	-0.368472	-7.250565	-2.095195
H	-2.205753	-7.323198	-0.439938

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	1.721969
F2	C18	1.334240
F3	C18	1.334071
F4	C18	1.336662
O5	C15	1.345450
O5	C17	1.424000
O6	C15	1.198102
O7	C23	1.354802
O7	C26	1.368899
N8	C20	1.148748
C9	C12	1.509352
C9	C13	1.510955
C9	C10	1.496581
C9	C11	1.514573
C10	H32	1.085552
C10	C14	1.471056
C10	C11	1.521533
C11	C15	1.479673
C11	H33	1.083635
C12	H34	1.090566
C12	H35	1.086898
C12	H36	1.091243
C13	H37	1.090485
C13	H39	1.091182
C13	H38	1.090748
C14	C16	1.325486
C14	H40	1.081339
C16	C18	1.496351
C17	C20	1.467181
C17	H41	1.093345
C17	C19	1.505389
C19	C22	1.388370
C19	C21	1.385893
C21	C23	1.389157
C21	H42	1.083509
C22	H43	1.082408
C22	C24	1.384747
C23	C25	1.390893
C24	H44	1.081578
C24	C25	1.385183
C25	H45	1.081436
C26	C27	1.388596
C26	C28	1.385821
C27	C29	1.385628
C27	H46	1.080919
C28	H47	1.082019
C28	C30	1.387042
C29	H48	1.081904
C29	C31	1.387668
C30	H49	1.081824
C30	C31	1.386293
C31	H50	1.081461

Total SCF energy

	Value	Units
Total Energy	-1928.15907806	Eh
Nuclear Repulsion	3352.96006495	Eh
Electronic Energy	-5281.11914301	Eh
One Electron Energy	-9312.95421942	Eh
Two Electron Energy	4031.83507641	Eh
Potential Energy	-3849.85076779	Eh
Kinetic Energy	1921.69168973	Eh
Virial Ratio	2.00336547
Dispersion correction	-0.029577469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.24751	-10.34811	-1.10060
y	4.97595	-5.06445	-0.08850
z	-14.72626	15.35542	0.62915
μ [Debye]			3.23017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15907806	Eh
Final Single Point Energy	-1928.18865553
Nuclear Repulsion	3352.96006495	Eh
Dispersion correction	-0.029577469	Eh

Report data

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