flupoxam_CONF18_water

Title:	flupoxam_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371717
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_CONF18_water
Cl	1.021198	-4.915223	-0.287737
F	3.485156	1.863171	-0.652201
F	1.961785	1.885791	0.912580
F	4.574760	2.486998	1.640122
F	5.141697	0.465688	1.154092
F	3.669042	0.840141	2.682149
O	2.149031	-0.881777	1.123415
O	-6.447728	0.108990	1.224115
N	-2.665153	-0.324466	-0.190102
N	-3.879763	-0.485291	0.329398
N	-3.566436	1.643630	-0.274589
N	-6.146319	2.266183	0.598130
C	-1.764631	-1.418585	-0.230514
C	0.401129	-2.341220	0.272230
C	-0.494202	-1.279587	0.303995
C	1.782371	-2.213173	0.865178
C	-2.481174	0.962913	-0.562538
C	-2.185382	-2.617839	-0.780423
C	-0.039085	-3.544656	-0.271316
C	2.591797	-0.190470	-0.014473
C	-1.294125	1.513129	-1.215641
C	-1.314461	-3.692173	-0.791097
C	3.016240	1.192351	0.424571
C	-4.383652	0.719388	0.261326
C	-0.857828	2.784598	-0.848155
C	-0.629079	0.822137	-2.227728
C	4.119365	1.243867	1.500919
C	0.236524	3.354211	-1.478332
C	0.463606	1.399061	-2.856188
C	0.900653	2.662455	-2.481597
C	-5.758195	1.000332	0.742320
H	-0.201830	-0.340709	0.756279
H	1.815309	-2.736672	1.823467
H	2.520037	-2.693933	0.213132
H	-3.177238	-2.721643	-1.197800
H	3.434186	-0.700039	-0.495132
H	1.807751	-0.068567	-0.772815
H	-1.629853	-4.637892	-1.209152
H	-1.368972	3.325723	-0.063186
H	-0.971162	-0.154000	-2.545579
H	0.572222	4.338851	-1.181809
H	0.971755	0.859969	-3.644297
H	1.754297	3.108373	-2.974196
H	-5.539202	2.959098	0.191763
H	-7.066324	2.550485	0.896198

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	1.732895
F2	C23	1.352523
F3	C23	1.353103
F4	C27	1.331216
F5	C27	1.330795
F6	C27	1.327061
O7	C16	1.404899
O7	C20	1.403117
O8	C31	1.225591
N9	C13	1.417628
N9	N10	1.330798
N9	C17	1.352739
N10	C24	1.307589
N11	C24	1.345091
N11	C17	1.313044
N12	C31	1.331844
N12	H45	1.008009
N12	H44	1.006904
C13	C15	1.385283
C13	C18	1.384789
C14	C19	1.391937
C14	C16	1.508580
C14	C15	1.389133
C15	H32	1.082374
C16	H33	1.092453
C16	H34	1.095648
C17	C21	1.462315
C18	H35	1.081091
C18	C22	1.383044
C19	C22	1.385106
C20	H36	1.095588
C20	H37	1.097575
C20	C23	1.511657
C21	C25	1.393569
C21	C26	1.394301
C22	H38	1.081030
C23	C27	1.542097
C24	C31	1.483123
C25	H39	1.081786
C25	C28	1.385348
C26	H40	1.082078
C26	C29	1.386277
C28	H41	1.081728
C28	C30	1.387852
C29	H42	1.081643
C29	C30	1.388342
C30	H43	1.081760

Solvation input


CPCM Dielectric	-0.05296188Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57050621	Eh
Nuclear Repulsion	3393.23480059	Eh
Electronic Energy	-5454.80530680	Eh
One Electron Energy	-9583.45166231	Eh
Two Electron Energy	4128.64635551	Eh
Potential Energy	-4116.46872935	Eh
Kinetic Energy	2054.89822314	Eh
Virial Ratio	2.00324701
Dispersion correction	-0.026302226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.58250	27.73393	2.15143
y	2.39623	-1.84678	0.54945
z	-14.77384	12.48284	-2.29099
μ [Debye]			8.10957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57050621	Eh
Final Single Point Energy	-2061.59680844
CPCM Dielectric	-0.05296188	Eh
Nuclear Repulsion	3393.23480059	Eh
Dispersion correction	-0.026302226	Eh

Report data

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