flupoxam_CONF288_gas

Title:	flupoxam_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371952
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_CONF288_gas
Cl	0.890499	-4.932469	-0.142122
F	3.294133	1.312958	-0.619494
F	2.592630	1.806240	1.385307
F	5.794279	0.858357	0.368062
F	5.118139	1.339720	2.358257
F	5.029373	2.827661	0.801263
O	1.942408	-0.723825	0.601314
O	-6.928394	-0.158660	0.712813
N	-2.919798	-0.435600	-0.210370
N	-4.185686	-0.677568	0.138005
N	-3.904527	1.493778	-0.300028
N	-6.541493	2.025775	0.226882
C	-1.987808	-1.498842	-0.197424
C	0.244273	-2.323810	0.176774
C	-0.671292	-1.280529	0.180875
C	1.681437	-2.097869	0.553227
C	-2.761083	0.885487	-0.490132
C	-2.423344	-2.769243	-0.544258
C	-0.207187	-3.594253	-0.165613
C	3.248759	-0.423378	0.969023
C	-1.537234	1.547882	-0.945639
C	-1.526943	-3.820748	-0.517588
C	3.469782	1.054493	0.692888
C	-4.742292	0.503386	0.075082
C	-0.743675	1.017827	-1.960281
C	-1.187451	2.762811	-0.363566
C	4.882269	1.537732	1.062580
C	0.399429	1.685048	-2.364795
C	-0.041450	3.425507	-0.770735
C	0.755203	2.886471	-1.768914
C	-6.185310	0.732415	0.377530
H	-0.343408	-0.297211	0.483427
H	1.886287	-2.576029	1.523058
H	2.335414	-2.590253	-0.179980
H	-3.456074	-2.936541	-0.814156
H	3.434537	-0.633117	2.031018
H	3.980031	-1.002502	0.388918
H	-1.853391	-4.818157	-0.776011
H	-1.018060	0.085769	-2.436902
H	-1.814144	3.179162	0.413783
H	1.013840	1.266151	-3.149914
H	0.231024	4.362614	-0.304312
H	1.651839	3.402407	-2.084056
H	-5.873852	2.712857	-0.075851
H	-7.494132	2.296736	0.389841

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	1.730979
F2	C23	1.349075
F3	C23	1.346835
F4	C27	1.332542
F5	C27	1.331774
F6	C27	1.324327
O7	C16	1.399434
O7	C20	1.389975
O8	C31	1.207726
N9	C13	1.413951
N9	N10	1.335060
N9	C17	1.359679
N10	C24	1.307066
N11	C24	1.350346
N11	C17	1.309054
N12	H44	1.004726
N12	C31	1.349941
N12	H45	1.003741
C13	C15	1.387078
C13	C18	1.387049
C14	C19	1.391068
C14	C16	1.502733
C14	C15	1.388060
C15	H32	1.079796
C16	H33	1.100533
C16	H34	1.098963
C17	C21	1.464261
C18	H35	1.080447
C18	C22	1.381995
C19	C22	1.384537
C20	C23	1.519607
C20	H36	1.098334
C20	H37	1.098483
C21	C26	1.391837
C21	C25	1.392908
C22	H38	1.080822
C23	C27	1.537957
C24	C31	1.492056
C25	H39	1.082214
C25	C28	1.384017
C26	H40	1.081834
C26	C29	1.385017
C28	H41	1.081382
C28	C30	1.387468
C29	H42	1.081648
C29	C30	1.386210
C30	H43	1.081416

Total SCF energy

	Value	Units
Total Energy	-2061.54182694	Eh
Nuclear Repulsion	3318.26901731	Eh
Electronic Energy	-5379.81084425	Eh
One Electron Energy	-9433.79577593	Eh
Two Electron Energy	4053.98493168	Eh
Potential Energy	-4116.47274340	Eh
Kinetic Energy	2054.93091647	Eh
Virial Ratio	2.00321710
Dispersion correction	-0.023975994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.47631	30.47132	1.99501
y	1.30090	-0.96598	0.33492
z	-8.37022	7.93479	-0.43543
μ [Debye]			5.25963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54182694	Eh
Final Single Point Energy	-2061.56580293
Nuclear Repulsion	3318.26901731	Eh
Dispersion correction	-0.023975994	Eh

Report data

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