flupoxam_CONF133_gas

Title:	flupoxam_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371981
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF133_gas
Cl	1.622247	-3.260727	2.407685
F	5.099079	-1.531088	-0.806876
F	5.380651	-1.065430	-2.919244
F	6.243187	0.922460	-1.399540
F	4.411117	1.011443	-0.278235
F	4.416711	1.512244	-2.379534
O	2.291723	-0.728066	-1.140351
O	-3.662063	0.640559	-4.038573
N	-2.437755	0.151143	-0.146835
N	-2.590429	0.092393	-1.469861
N	-4.077246	1.500865	-0.575531
N	-5.112632	2.086910	-3.056215
C	-1.470643	-0.668711	0.479238
C	0.781487	-1.517607	0.519084
C	-0.195027	-0.721484	-0.060885
C	2.174745	-1.597714	-0.043848
C	-3.332902	1.019138	0.389279
C	-1.805391	-1.416414	1.595869
C	0.438136	-2.249916	1.653029
C	3.186165	-1.090145	-2.139826
C	-3.436561	1.398055	1.799188
C	-0.837177	-2.205606	2.189740
C	4.643762	-0.764969	-1.825803
C	-3.585265	0.913198	-1.687463
C	-2.307929	1.600765	2.590910
C	-4.701336	1.613171	2.341740
C	4.934965	0.702110	-1.458286
C	-2.447154	1.994192	3.911428
C	-4.835501	2.001890	3.664290
C	-3.709531	2.189703	4.452742
C	-4.109302	1.184121	-3.057125
H	0.031754	-0.142402	-0.944240
H	2.898488	-1.347520	0.739422
H	2.380189	-2.635600	-0.339606
H	-2.807406	-1.392936	2.001071
H	3.140359	-2.163844	-2.372235
H	2.896041	-0.550586	-3.043109
H	-1.077355	-2.798137	3.061087
H	-1.317027	1.470466	2.176658
H	-5.575878	1.473118	1.720528
H	-1.565372	2.155364	4.516808
H	-5.821729	2.161099	4.079296
H	-3.815057	2.494780	5.485363
H	-5.420062	2.515291	-2.201127
H	-5.533893	2.357979	-3.926084

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	C19	1.730134
F2	C23	1.353685
F3	C23	1.352367
F4	C27	1.327950
F5	C27	1.327639
F6	C27	1.331767
O7	C16	1.404383
O7	C20	1.389272
O8	C31	1.207776
N9	C13	1.414013
N9	C17	1.357248
N9	N10	1.333101
N10	C24	1.307964
N11	C24	1.350478
N11	C17	1.310331
N12	H44	1.004589
N12	H45	1.003798
N12	C31	1.349704
C13	C15	1.386259
C13	C18	1.384912
C14	C19	1.392838
C14	C16	1.504818
C14	C15	1.386995
C15	H32	1.080316
C16	H34	1.098584
C16	H33	1.095405
C17	C21	1.463614
C18	H35	1.081098
C18	C22	1.383093
C19	C22	1.384357
C20	H36	1.099519
C20	C23	1.526086
C20	H37	1.091428
C21	C25	1.393458
C21	C26	1.392944
C22	H38	1.080752
C23	C27	1.540191
C24	C31	1.491304
C25	C28	1.384896
C25	H39	1.081882
C26	C29	1.385006
C26	H40	1.081824
C28	C30	1.387386
C28	H41	1.081666
C29	C30	1.387350
C29	H42	1.081769
C30	H43	1.081903

Total SCF energy

	Value	Units
Total Energy	-2061.54331559	Eh
Nuclear Repulsion	3219.44113623	Eh
Electronic Energy	-5280.98445183	Eh
One Electron Energy	-9236.27403476	Eh
Two Electron Energy	3955.28958293	Eh
Potential Energy	-4116.45725804	Eh
Kinetic Energy	2054.91394245	Eh
Virial Ratio	2.00322611
Dispersion correction	-0.022360010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.02340	46.15152	-0.87188
y	7.21764	-7.02215	0.19549
z	14.52536	-12.58458	1.94077
μ [Debye]			5.43077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54331559	Eh
Final Single Point Energy	-2061.5656756
Nuclear Repulsion	3219.44113623	Eh
Dispersion correction	-0.022360010	Eh

Report data

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