Cyfluthrin_CONF287_gas

Title:	Cyfluthrin_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454951
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_CONF287_gas
Cl	-1.599858	4.893099	-1.941243
Cl	-4.334425	5.798716	-1.740235
F	2.814091	-2.864237	3.024976
O	0.156173	0.874964	-1.239619
O	0.597397	2.273307	0.448334
O	0.743387	-3.527616	1.385211
N	1.936652	-0.739603	-3.516913
C	-2.504249	1.713621	0.923247
C	-2.231375	3.118079	0.496949
C	-1.656642	1.985309	-0.311353
C	-3.865562	1.119088	0.652205
C	-1.865872	1.197240	2.189029
C	-3.288570	3.979009	-0.078165
C	-0.197813	1.766183	-0.292949
C	-3.099871	4.781939	-1.116693
C	1.525712	0.502044	-1.255071
C	1.882498	-0.402119	-0.101570
C	1.735471	-0.184898	-2.531763
C	1.172904	-1.582359	0.093039
C	2.903188	-0.058370	0.767676
C	1.480201	-2.412042	1.154240
C	3.232200	-0.892812	1.825414
C	2.517914	-2.056088	2.011498
C	1.306532	-4.756552	1.169105
C	2.435360	-4.947987	0.386221
C	0.657195	-5.836347	1.751703
C	2.915147	-6.236786	0.196816
C	1.145534	-7.115090	1.548097
C	2.278617	-7.323422	0.773331
H	-1.496560	3.648671	1.097834
H	-2.135876	1.753732	-1.255937
H	-3.802089	0.031916	0.591773
H	-4.558917	1.363255	1.459529
H	-4.301954	1.476707	-0.280874
H	-1.703706	0.119545	2.129963
H	-0.910053	1.668698	2.406873
H	-2.526564	1.384539	3.037133
H	-4.265738	3.987073	0.390284
H	2.168694	1.388511	-1.239601
H	0.370994	-1.869842	-0.576416
H	3.442757	0.869515	0.633390
H	4.025324	-0.635438	2.514091
H	2.937815	-4.113882	-0.086202
H	-0.222488	-5.666399	2.358325
H	3.795520	-6.384977	-0.414334
H	0.637724	-7.954918	2.003685
H	2.658492	-8.323924	0.619060

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	1.715307
Cl2	C15	1.716614
F3	C23	1.329648
O4	C14	1.347502
O4	C16	1.419488
O5	C14	1.199598
O6	C21	1.356742
O6	C24	1.368984
N7	C18	1.148343
C8	C9	1.492881
C8	C10	1.522002
C8	C11	1.510002
C8	C12	1.508767
C9	H30	1.087448
C9	C13	1.479736
C9	C10	1.505602
C10	C14	1.475309
C10	H31	1.084220
C11	H33	1.091847
C11	H32	1.090699
C11	H34	1.090397
C12	H35	1.091427
C12	H37	1.091272
C12	H36	1.087804
C13	H38	1.083682
C13	C15	1.326214
C16	C17	1.508433
C16	C18	1.464865
C16	H39	1.095212
C17	C19	1.390814
C17	C20	1.384038
C19	C21	1.381649
C19	H40	1.083456
C20	C22	1.386850
C20	H41	1.081729
C21	C23	1.392280
C22	H42	1.081463
C22	C23	1.377695
C24	C26	1.388170
C24	C25	1.387014
C25	C27	1.388190
C25	H43	1.082301
C26	C28	1.383876
C26	H44	1.081996
C27	C29	1.385033
C27	H45	1.081906
C28	H46	1.082009
C28	C29	1.388359
C29	H47	1.081253

Total SCF energy

	Value	Units
Total Energy	-2149.91199313	Eh
Nuclear Repulsion	2913.97996351	Eh
Electronic Energy	-5063.89195664	Eh
One Electron Energy	-8741.25671519	Eh
Two Electron Energy	3677.36475855	Eh
Potential Energy	-4293.45792799	Eh
Kinetic Energy	2143.54593486	Eh
Virial Ratio	2.00296987
Dispersion correction	-0.024981635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17304	-0.67821	-0.50516
y	-28.10700	28.16119	0.05420
z	15.77271	-14.52185	1.25086
μ [Debye]			3.43170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91199313	Eh
Final Single Point Energy	-2149.93697476
Nuclear Repulsion	2913.97996351	Eh
Dispersion correction	-0.024981635	Eh

Report data

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