flupoxam_CONF361_gas

Title:	flupoxam_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371940
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_CONF361_gas
Cl	1.089639	-4.505672	1.570588
F	5.572162	0.595254	-1.668806
F	3.655941	0.576211	-2.710276
F	2.431862	1.738962	-0.642440
F	4.260302	2.776351	-1.085190
F	4.154603	1.469723	0.627837
O	2.621813	-1.035107	-0.663149
O	-2.466063	1.937864	-3.976464
N	-2.116375	0.045481	-0.344739
N	-1.999175	0.435675	-1.614190
N	-3.522185	1.680098	-0.552782
N	-4.003559	3.152229	-2.827853
C	-1.361491	-1.056041	0.119872
C	0.772733	-2.153399	0.279547
C	-0.005279	-1.091810	-0.159493
C	2.246047	-2.209756	-0.008720
C	-3.030267	0.814489	0.298978
C	-1.973647	-2.079553	0.824193
C	0.151277	-3.167724	1.001142
C	3.982482	-0.923092	-0.918500
C	-3.388513	0.731482	1.715257
C	-1.205771	-3.138500	1.274323
C	4.237639	0.454570	-1.502898
C	-2.861268	1.415656	-1.700598
C	-2.435955	0.496056	2.704898
C	-4.715125	0.947911	2.079991
C	3.753143	1.635630	-0.634378
C	-2.813604	0.455277	4.036554
C	-5.088290	0.902552	3.412617
C	-4.139777	0.651559	4.393345
C	-3.074192	2.181934	-2.962363
H	0.438872	-0.286850	-0.726385
H	2.802815	-2.331151	0.931842
H	2.469858	-3.095503	-0.621116
H	-3.036217	-2.059006	1.022398
H	4.586708	-1.044318	-0.009889
H	4.334180	-1.668343	-1.646773
H	-1.663059	-3.946576	1.827291
H	-1.394686	0.362118	2.443572
H	-5.449044	1.151829	1.311946
H	-2.066526	0.277457	4.798301
H	-6.121964	1.066260	3.686117
H	-4.431671	0.616804	5.434492
H	-4.441517	3.327843	-1.941034
H	-4.203090	3.753158	-3.606755

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	1.730577
F2	C23	1.352135
F3	C23	1.345708
F4	C27	1.325340
F5	C27	1.327285
F6	C27	1.334872
O7	C20	1.388946
O7	C16	1.396165
O8	C31	1.207391
N9	N10	1.333227
N9	C17	1.356814
N9	C13	1.413883
N10	C24	1.308065
N11	C24	1.350638
N11	C17	1.310251
N12	C31	1.350292
N12	H45	1.003801
N12	H44	1.004537
C13	C15	1.385148
C13	C18	1.385056
C14	C19	1.391317
C14	C15	1.387455
C14	C16	1.502308
C15	H32	1.080091
C16	H34	1.099849
C16	H33	1.099720
C17	C21	1.463242
C18	H35	1.081093
C18	C22	1.383336
C19	C22	1.384580
C20	C23	1.518084
C20	H36	1.097888
C20	H37	1.099760
C21	C25	1.393622
C21	C26	1.392757
C22	H38	1.080682
C23	C27	1.544010
C24	C31	1.491499
C25	C28	1.384771
C25	H39	1.081883
C26	C29	1.384630
C26	H40	1.081718
C28	H41	1.081667
C28	C30	1.387286
C29	H42	1.081704
C29	C30	1.387264
C30	H43	1.081849

Total SCF energy

	Value	Units
Total Energy	-2061.54254070	Eh
Nuclear Repulsion	3280.70779365	Eh
Electronic Energy	-5342.25033435	Eh
One Electron Energy	-9359.06149403	Eh
Two Electron Energy	4016.81115968	Eh
Potential Energy	-4116.48148558	Eh
Kinetic Energy	2054.93894489	Eh
Virial Ratio	2.00321352
Dispersion correction	-0.022298079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.01166	36.40432	-0.60734
y	-4.16989	3.24861	-0.92128
z	15.18336	-12.74532	2.43804
μ [Debye]			6.80218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5425407	Eh
Final Single Point Energy	-2061.56483877
Nuclear Repulsion	3280.70779365	Eh
Dispersion correction	-0.022298079	Eh

Report data

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