flupoxam_CONF63_gas

Title:	flupoxam_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371921
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_CONF63_gas
Cl	1.461718	-4.228281	0.024923
F	3.961947	-0.404976	-0.719008
F	3.941206	1.771370	-0.732500
F	4.619245	-0.471761	1.863102
F	4.339440	1.660461	2.070786
F	5.893417	0.886398	0.792395
O	1.823168	-0.073693	1.473233
O	-6.942235	1.522668	0.146685
N	-2.926511	-0.311326	-0.206738
N	-4.162118	-0.675170	0.135376
N	-4.122234	1.495930	-0.390604
N	-6.832504	-0.668046	0.722666
C	-1.868357	-1.243862	-0.140803
C	0.380031	-1.797580	0.530056
C	-0.679890	-0.901740	0.485805
C	1.676029	-1.447258	1.220594
C	-2.917880	1.006196	-0.538537
C	-2.042633	-2.501692	-0.694771
C	0.190732	-3.056789	-0.033793
C	2.183420	0.734517	0.393221
C	-1.757533	1.757613	-1.021672
C	-1.007270	-3.414764	-0.630365
C	3.667658	0.686840	0.029087
C	-4.847433	0.437676	0.015103
C	-0.877152	1.225877	-1.962063
C	-1.568123	3.058696	-0.563948
C	4.650090	0.689487	1.216786
C	0.190207	1.981500	-2.419773
C	-0.492466	3.805982	-1.015582
C	0.391265	3.268692	-1.940460
C	-6.312639	0.504939	0.297860
H	-0.578727	0.068196	0.954148
H	1.701662	-1.934967	2.198296
H	2.514606	-1.858509	0.653736
H	-2.978736	-2.765757	-1.166369
H	1.614583	0.514165	-0.519478
H	1.940558	1.760358	0.674967
H	-1.125415	-4.403563	-1.050389
H	-1.033229	0.230006	-2.356226
H	-2.271444	3.479709	0.142008
H	0.861667	1.567014	-3.160086
H	-0.350421	4.814166	-0.650233
H	1.227383	3.854829	-2.297709
H	-6.259146	-1.482207	0.849345
H	-7.811146	-0.719363	0.940803

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	1.729522
F2	C23	1.355845
F3	C23	1.353162
F4	C27	1.329350
F5	C27	1.329891
F6	C27	1.328437
O7	C16	1.404335
O7	C20	1.396213
O8	C31	1.206241
N9	C13	1.411971
N9	N10	1.332722
N9	C17	1.358687
N10	C24	1.312459
N11	C24	1.345516
N11	C17	1.308508
N12	H44	1.003815
N12	H45	1.003971
N12	C31	1.351523
C13	C15	1.386412
C13	C18	1.385420
C14	C16	1.509695
C14	C19	1.392612
C14	C15	1.388496
C15	H32	1.081829
C16	H33	1.092894
C16	H34	1.092551
C17	C21	1.464395
C18	C22	1.381964
C18	H35	1.080937
C19	C22	1.385371
C20	H37	1.091198
C20	H36	1.097793
C20	C23	1.528996
C21	C26	1.392194
C21	C25	1.393610
C22	H38	1.080788
C23	C27	1.541366
C24	C31	1.493755
C25	H39	1.082351
C25	C28	1.385540
C26	C29	1.385441
C26	H40	1.081798
C28	H41	1.081998
C28	C30	1.388175
C29	H42	1.081708
C29	C30	1.387465
C30	H43	1.081793

Total SCF energy

	Value	Units
Total Energy	-2061.54014107	Eh
Nuclear Repulsion	3356.11955287	Eh
Electronic Energy	-5417.65969394	Eh
One Electron Energy	-9508.79617271	Eh
Two Electron Energy	4091.13647877	Eh
Potential Energy	-4116.45215963	Eh
Kinetic Energy	2054.91201856	Eh
Virial Ratio	2.00322550
Dispersion correction	-0.026009436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.05861	35.82335	0.76474
y	5.48234	-6.83526	-1.35292
z	-7.63500	7.45760	-0.17740
μ [Debye]			3.97585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54014107	Eh
Final Single Point Energy	-2061.56615051
Nuclear Repulsion	3356.11955287	Eh
Dispersion correction	-0.026009436	Eh

Report data

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