Cyfluthrin_beta_CONF300_gas

Title:	Cyfluthrin_beta_CONF300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455404
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_CONF300_gas
Cl	-2.553969	4.270029	-1.279840
Cl	-4.930637	5.291824	0.000280
F	2.910510	-3.898716	1.492556
O	0.794265	1.892771	0.309985
O	-0.585482	0.577733	-0.860240
O	2.937491	-3.391975	-1.206881
N	3.966774	2.813530	0.090802
C	-2.338985	1.129396	1.736178
C	-2.906722	1.791529	0.523397
C	-1.454974	2.003936	0.858388
C	-2.169147	-0.370424	1.735211
C	-2.659009	1.699492	3.097066
C	-3.860781	2.918409	0.624956
C	-0.421326	1.402310	-0.004942
C	-3.790911	4.014065	-0.119460
C	1.892002	1.289335	-0.354942
C	2.162192	-0.108538	0.149255
C	3.041379	2.160070	-0.097230
C	2.371874	-1.138610	-0.753869
C	2.200277	-0.365094	1.512829
C	2.642522	-2.421326	-0.308407
C	2.444674	-1.649864	1.969811
C	2.667630	-2.663857	1.060509
C	2.123955	-4.485219	-1.328023
C	0.801007	-4.497383	-0.913231
C	2.684756	-5.596047	-1.942455
C	0.042879	-5.643077	-1.111076
C	1.912972	-6.727887	-2.138269
C	0.589812	-6.760408	-1.720336
H	-3.074541	1.133868	-0.326245
H	-1.180716	2.958559	1.293008
H	-3.066938	-0.842372	2.137890
H	-2.000892	-0.777276	0.740765
H	-1.329619	-0.668095	2.366317
H	-2.753830	2.785533	3.084501
H	-3.596040	1.287968	3.477439
H	-1.874899	1.445480	3.811699
H	-4.686898	2.838146	1.321838
H	1.724075	1.263825	-1.436960
H	2.331455	-0.958940	-1.820863
H	2.044718	0.432298	2.227648
H	2.481018	-1.868023	3.028595
H	0.352070	-3.626757	-0.452221
H	3.718361	-5.564681	-2.260633
H	-0.988964	-5.653822	-0.786083
H	2.352877	-7.593041	-2.616385
H	-0.008612	-7.648397	-1.870364

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	1.715233
Cl2	C15	1.716386
F3	C23	1.330613
O4	C16	1.418199
O4	C14	1.348107
O5	C14	1.199337
O6	C24	1.368100
O6	C21	1.355146
N7	C18	1.148356
C8	C11	1.509406
C8	C10	1.522107
C8	C12	1.509782
C8	C9	1.493848
C9	C10	1.504961
C9	C13	1.480000
C9	H30	1.087462
C10	C14	1.475032
C10	H31	1.084167
C11	H33	1.087548
C11	H34	1.091655
C11	H32	1.091290
C12	H37	1.090895
C12	H35	1.090245
C12	H36	1.091816
C13	C15	1.326461
C13	H38	1.083769
C16	H39	1.095269
C16	C18	1.464808
C16	C17	1.510386
C17	C20	1.388022
C17	C19	1.385874
C19	H40	1.082770
C19	C21	1.384575
C20	C22	1.385351
C20	H41	1.082127
C21	C23	1.390461
C22	H42	1.081637
C22	C23	1.380116
C24	C25	1.386503
C24	C26	1.387791
C25	H43	1.082619
C25	C27	1.387990
C26	H44	1.081924
C26	C28	1.383855
C27	H45	1.081867
C27	C29	1.385194
C28	H46	1.081944
C28	C29	1.387976
C29	H47	1.081270

Total SCF energy

	Value	Units
Total Energy	-2149.91108805	Eh
Nuclear Repulsion	2925.63102764	Eh
Electronic Energy	-5075.54211569	Eh
One Electron Energy	-8764.32853554	Eh
Two Electron Energy	3688.78641985	Eh
Potential Energy	-4293.45162739	Eh
Kinetic Energy	2143.54053933	Eh
Virial Ratio	2.00297197
Dispersion correction	-0.025283601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99687	-0.50991	-1.50678
y	-28.35634	27.45545	-0.90088
z	11.55657	-10.72184	0.83472
μ [Debye]			4.94100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91108805	Eh
Final Single Point Energy	-2149.93637166
Nuclear Repulsion	2925.63102764	Eh
Dispersion correction	-0.025283601	Eh

Report data

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