Cyhalothrin_gamma_CONF199_gas

Title:	Cyhalothrin_gamma_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456147
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_CONF199_gas
Cl	-3.139247	2.844637	1.700341
F	-3.240709	-0.136326	1.804393
F	-2.772030	-0.474711	-0.272430
F	-4.562331	0.590315	0.277963
O	2.331195	1.913767	0.624985
O	1.303808	1.011894	-1.138931
O	0.125558	-3.471406	0.478264
N	4.506651	-0.287813	-0.817901
C	-0.098225	3.727060	-1.562513
C	-0.778029	3.231849	-0.315219
C	0.752987	3.240802	-0.425399
C	-0.212321	2.982682	-2.871162
C	-0.099382	5.227982	-1.749777
C	-1.512539	1.964836	-0.262667
C	1.463599	1.945141	-0.405083
C	-2.528046	1.709376	0.554094
C	2.848595	0.636105	0.978395
C	-3.275895	0.409942	0.586858
C	1.746491	-0.316295	1.389532
C	3.744352	0.114224	-0.058830
C	1.501145	-1.496020	0.702920
C	0.947931	0.056295	2.462764
C	0.443168	-2.306597	1.096098
C	-0.114263	-0.753573	2.833372
C	-0.373422	-1.930639	2.156362
C	0.948841	-3.941272	-0.513824
C	2.039017	-4.729749	-0.180158
C	0.665394	-3.637198	-1.835466
C	2.854572	-5.220994	-1.187907
C	1.487982	-4.134474	-2.835417
C	2.583556	-4.922708	-2.515418
H	-1.160569	4.000517	0.345053
H	1.229707	4.004796	0.177968
H	-1.118248	3.303435	-3.387451
H	0.636586	3.225180	-3.511550
H	-0.241161	1.902895	-2.776306
H	0.755706	5.540888	-2.351299
H	-1.006703	5.549193	-2.263440
H	-0.050439	5.761862	-0.799636
H	-1.207282	1.167880	-0.927064
H	3.478953	0.846893	1.846341
H	2.117567	-1.768096	-0.143779
H	1.137795	0.977465	2.999062
H	-0.748814	-0.465106	3.660106
H	-1.203417	-2.563676	2.439961
H	2.242668	-4.955375	0.858788
H	-0.188018	-3.015545	-2.073655
H	3.707237	-5.835937	-0.932551
H	1.274063	-3.897788	-3.869204
H	3.225102	-5.303269	-3.298503

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	1.725186
F2	C18	1.334930
F3	C18	1.332241
F4	C18	1.335241
O5	C17	1.423033
O5	C15	1.347126
O6	C15	1.197922
O7	C23	1.356236
O7	C26	1.372154
N8	C20	1.148443
C9	C10	1.504364
C9	C12	1.509860
C9	C13	1.512559
C9	C11	1.501345
C10	H32	1.083119
C10	C14	1.465465
C10	C11	1.535002
C11	H33	1.083974
C11	C15	1.477877
C12	H35	1.090663
C12	H34	1.090936
C12	H36	1.084329
C13	H38	1.090989
C13	H39	1.090959
C13	H37	1.091290
C14	C16	1.328011
C14	H40	1.081547
C16	C18	1.499627
C17	H41	1.093212
C17	C20	1.466484
C17	C19	1.513517
C19	C21	1.386860
C19	C22	1.388650
C21	H42	1.082082
C21	C23	1.389582
C22	H43	1.082690
C22	C24	1.386179
C23	C25	1.390080
C24	H44	1.081368
C24	C25	1.382386
C25	H45	1.081691
C26	C28	1.385475
C26	C27	1.386186
C27	H46	1.082492
C27	C29	1.386366
C28	C30	1.387024
C28	H47	1.082358
C29	H48	1.081850
C29	C31	1.387339
C30	H49	1.081895
C30	C31	1.387081
C31	H50	1.081494

Total SCF energy

	Value	Units
Total Energy	-1928.15896432	Eh
Nuclear Repulsion	3351.49605866	Eh
Electronic Energy	-5279.65502299	Eh
One Electron Energy	-9310.74716421	Eh
Two Electron Energy	4031.09214123	Eh
Potential Energy	-3849.84657813	Eh
Kinetic Energy	1921.68761381	Eh
Virial Ratio	2.00336754
Dispersion correction	-0.028986536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.03391	-26.00784	0.02607
y	4.19162	-2.93901	1.25262
z	-17.74668	18.01923	0.27254
μ [Debye]			3.25906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15896432	Eh
Final Single Point Energy	-1928.18795086
Nuclear Repulsion	3351.49605866	Eh
Dispersion correction	-0.028986536	Eh

Report data

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