Cyfluthrin_beta_CONF18_gas

Title:	Cyfluthrin_beta_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455371
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF18_gas
Cl	-3.798129	0.019782	1.171188
Cl	-4.818632	-0.756577	-1.414601
F	4.381518	-2.788609	-1.452561
O	0.926000	2.060800	0.391472
O	1.593617	2.762798	-1.623196
O	2.069742	-2.934127	-0.185863
N	2.292842	1.799233	3.382614
C	-1.779977	3.302783	-0.522193
C	-1.803439	1.801899	-0.432067
C	-0.725765	2.485675	-1.240355
C	-1.442034	4.087268	0.722612
C	-2.782830	4.003663	-1.406745
C	-2.813360	0.991173	-1.131716
C	0.707782	2.462254	-0.874844
C	-3.692349	0.198160	-0.531973
C	2.285183	1.890277	0.770887
C	2.872239	0.632143	0.182425
C	2.274813	1.838126	2.234997
C	2.172062	-0.564046	0.312155
C	4.076597	0.671832	-0.493058
C	2.674408	-1.727347	-0.245086
C	4.597527	-0.494382	-1.037659
C	3.897611	-1.671186	-0.915860
C	0.788728	-2.987574	0.310238
C	0.590045	-3.340694	1.634185
C	-0.281618	-2.700343	-0.523112
C	-0.704761	-3.404322	2.129555
C	-1.570503	-2.764682	-0.016575
C	-1.784473	-3.110837	1.310360
H	-1.488913	1.402986	0.525364
H	-0.840963	2.462567	-2.318815
H	-0.801482	3.545057	1.413697
H	-0.947009	5.025612	0.466110
H	-2.359918	4.335755	1.257011
H	-2.419465	4.995512	-1.678975
H	-2.985562	3.464995	-2.331804
H	-3.732079	4.126508	-0.883364
H	-2.849239	1.028049	-2.213815
H	2.885672	2.754058	0.467129
H	1.229823	-0.586827	0.845097
H	4.609404	1.605235	-0.614046
H	5.536691	-0.489681	-1.573851
H	1.439690	-3.563189	2.266342
H	-0.104244	-2.432621	-1.556766
H	-0.866580	-3.679034	3.163321
H	-2.410601	-2.544503	-0.661848
H	-2.791508	-3.152436	1.701814

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	C15	1.715741
Cl2	C15	1.720194
F3	C23	1.330732
O4	C16	1.421412
O4	C14	1.346232
O5	C14	1.197940
O6	C24	1.374762
O6	C21	1.351091
N7	C18	1.148417
C8	C9	1.503771
C8	C11	1.509689
C8	C10	1.514855
C8	C12	1.509761
C9	C10	1.510715
C9	C13	1.471980
C9	H30	1.083851
C10	H31	1.084841
C10	C14	1.479596
C11	H33	1.091482
C11	H32	1.087151
C11	H34	1.090797
C12	H37	1.090913
C12	H35	1.090829
C12	H36	1.089494
C13	H38	1.083321
C13	C15	1.327096
C16	C17	1.507920
C16	H39	1.094977
C16	C18	1.465075
C17	C20	1.381423
C17	C19	1.392101
C19	H40	1.082756
C19	C21	1.384246
C20	C22	1.388529
C20	H41	1.081556
C21	C23	1.396180
C22	H42	1.081459
C22	C23	1.374622
C24	C25	1.384559
C24	C26	1.386584
C25	C27	1.387791
C25	H43	1.082138
C26	H44	1.082394
C26	C28	1.386342
C27	C29	1.386720
C27	H45	1.081815
C28	C29	1.387935
C28	H46	1.081952
C29	H47	1.081243

Total SCF energy

	Value	Units
Total Energy	-2149.91053536	Eh
Nuclear Repulsion	3087.50004470	Eh
Electronic Energy	-5237.41058005	Eh
One Electron Energy	-9088.03128152	Eh
Two Electron Energy	3850.62070147	Eh
Potential Energy	-4293.44789986	Eh
Kinetic Energy	2143.53736450	Eh
Virial Ratio	2.00297320
Dispersion correction	-0.028346518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31165	-1.17195	-0.86030
y	20.34798	-19.60872	0.73925
z	0.36965	-1.09506	-0.72542
μ [Debye]			3.42232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91053536	Eh
Final Single Point Energy	-2149.93888187
Nuclear Repulsion	3087.5000447	Eh
Dispersion correction	-0.028346518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License