Cyfluthrin_CONF330_gas

Title:	Cyfluthrin_CONF330_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454973
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_CONF330_gas
Cl	-2.038610	4.201999	-2.630640
Cl	-4.618919	5.405925	-2.158756
F	3.088565	-2.658802	2.878486
O	-0.041193	0.987308	-1.083972
O	0.813142	2.621132	0.182863
O	0.847709	-3.401641	1.507581
N	1.150397	-0.821548	-3.586425
C	-2.077105	2.640933	1.414292
C	-1.936260	3.750245	0.426663
C	-1.560760	2.348132	0.013337
C	-3.456494	2.101208	1.708701
C	-1.151783	2.603428	2.605206
C	-3.113989	4.402892	-0.186113
C	-0.143869	2.041133	-0.252105
C	-3.238227	4.640410	-1.485027
C	1.275765	0.524284	-1.349985
C	1.789223	-0.340283	-0.226899
C	1.187431	-0.226556	-2.604858
C	1.116570	-1.514132	0.098275
C	2.901882	0.043832	0.502942
C	1.550214	-2.298338	1.149629
C	3.355380	-0.744096	1.551365
C	2.675638	-1.899402	1.867911
C	1.445789	-4.631514	1.425108
C	2.483503	-4.906455	0.546693
C	0.929456	-5.624239	2.245218
C	3.009725	-6.189849	0.503128
C	1.461423	-6.901037	2.184950
C	2.506305	-7.190850	1.318175
H	-1.085742	4.407771	0.590883
H	-2.259111	1.828319	-0.631977
H	-4.108619	2.114876	0.834971
H	-3.395102	1.070186	2.059078
H	-3.938883	2.687514	2.493176
H	-0.986881	1.577214	2.937345
H	-0.181924	3.050540	2.403818
H	-1.604406	3.149207	3.434656
H	-3.918163	4.731692	0.461835
H	1.958021	1.365296	-1.509696
H	0.244132	-1.831737	-0.460022
H	3.414819	0.966794	0.268417
H	4.219919	-0.455690	2.133571
H	2.877343	-4.140197	-0.108840
H	0.120193	-5.389350	2.924152
H	3.819090	-6.404122	-0.182431
H	1.059416	-7.673128	2.827588
H	2.922167	-8.188288	1.277335

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	1.715726
Cl2	C15	1.716460
F3	C23	1.329834
O4	C14	1.346511
O4	C16	1.421103
O5	C14	1.200611
O6	C21	1.356068
O6	C24	1.370069
N7	C18	1.148417
C8	C9	1.491919
C8	C12	1.508610
C8	C11	1.510197
C8	C10	1.521519
C9	C13	1.479354
C9	H30	1.087515
C9	C10	1.509225
C10	C14	1.473868
C10	H31	1.083665
C11	H32	1.090348
C11	H33	1.090660
C11	H34	1.091721
C12	H35	1.091157
C12	H37	1.091206
C12	H36	1.086781
C13	H38	1.083809
C13	C15	1.326283
C16	H39	1.094661
C16	C17	1.507461
C16	C18	1.465015
C17	C19	1.391446
C17	C20	1.384999
C19	C21	1.381438
C19	H40	1.083382
C20	C22	1.387689
C20	H41	1.081649
C21	C23	1.393434
C22	H42	1.081466
C22	C23	1.377310
C24	C26	1.387329
C24	C25	1.387103
C25	H43	1.082582
C25	C27	1.387771
C26	C28	1.384498
C26	H44	1.082142
C27	C29	1.385545
C27	H45	1.082116
C28	C29	1.388189
C28	H46	1.081997
C29	H47	1.081430

Total SCF energy

	Value	Units
Total Energy	-2149.91239079	Eh
Nuclear Repulsion	2903.72274376	Eh
Electronic Energy	-5053.63513455	Eh
One Electron Energy	-8720.80827569	Eh
Two Electron Energy	3667.17314115	Eh
Potential Energy	-4293.45485360	Eh
Kinetic Energy	2143.54246281	Eh
Virial Ratio	2.00297168
Dispersion correction	-0.024540729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43367	-5.58124	-0.14757
y	-19.15401	19.51750	0.36349
z	23.30312	-21.76312	1.53999
μ [Debye]			4.03937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91239079	Eh
Final Single Point Energy	-2149.93693151
Nuclear Repulsion	2903.72274376	Eh
Dispersion correction	-0.024540729	Eh

Report data

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