flupoxam_CONF191_water

Title:	flupoxam_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371712
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_CONF191_water
Cl	1.342930	-4.567130	-1.152937
F	5.263504	0.266882	1.260221
F	4.889695	1.687503	-0.354020
F	4.477979	2.788443	2.005683
F	3.163718	1.216723	2.643782
F	2.589298	2.497232	1.007776
O	2.800995	-0.899144	0.850666
O	-0.960252	4.276284	-1.464384
N	-1.803335	0.384320	-0.670174
N	-1.244301	1.548392	-0.990489
N	-3.402585	1.833379	-0.480008
N	-3.163528	4.563718	-1.020164
C	-1.055319	-0.814417	-0.775923
C	0.967212	-2.027738	-0.294073
C	0.190401	-0.883343	-0.173801
C	2.322036	-2.127135	0.362211
C	-3.106228	0.560896	-0.354395
C	-1.566024	-1.880868	-1.496431
C	0.432834	-3.100376	-1.003833
C	3.384114	-0.073654	-0.123539
C	-4.026113	-0.488736	0.082735
C	-0.816698	-3.039002	-1.597707
C	4.290622	0.915129	0.580009
C	-2.238774	2.388132	-0.865659
C	-3.642518	-1.440349	1.026427
C	-5.318015	-0.513211	-0.438639
C	3.613723	1.870587	1.581043
C	-4.544256	-2.410283	1.435100
C	-6.214019	-1.488024	-0.028642
C	-5.828108	-2.438936	0.906443
C	-2.056585	3.833231	-1.142808
H	0.554217	-0.037787	0.395004
H	2.257382	-2.798429	1.222168
H	3.044850	-2.568152	-0.333808
H	-2.528492	-1.817150	-1.985125
H	4.009434	-0.648541	-0.818479
H	2.643643	0.467008	-0.722656
H	-1.201438	-3.884063	-2.151422
H	-2.650862	-1.417358	1.459711
H	-5.618480	0.222318	-1.173185
H	-4.244215	-3.142898	2.172336
H	-7.212880	-1.505943	-0.443762
H	-6.528119	-3.199967	1.225285
H	-4.040345	4.149663	-0.748928
H	-3.133217	5.556713	-1.190366

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	1.732592
F2	C23	1.352558
F3	C23	1.351984
F4	C27	1.330307
F5	C27	1.326445
F6	C27	1.330701
O7	C20	1.403758
O7	C16	1.405686
O8	C31	1.225420
N9	C17	1.352193
N9	N10	1.330483
N9	C13	1.416927
N10	C24	1.307564
N11	C24	1.345709
N11	C17	1.312562
N12	H45	1.007932
N12	C31	1.331907
N12	H44	1.006886
C13	C15	1.385323
C13	C18	1.384655
C14	C15	1.388359
C14	C16	1.508687
C14	C19	1.392793
C15	H32	1.082066
C16	H34	1.096083
C16	H33	1.092859
C17	C21	1.462531
C18	H35	1.081308
C18	C22	1.383120
C19	C22	1.384841
C20	H37	1.095241
C20	C23	1.514737
C20	H36	1.097480
C21	C26	1.393356
C21	C25	1.394011
C22	H38	1.081089
C23	C27	1.540507
C24	C31	1.482672
C25	H39	1.082426
C25	C28	1.385972
C26	C29	1.386067
C26	H40	1.082054
C28	C30	1.388731
C28	H41	1.081788
C29	C30	1.388361
C29	H42	1.081836
C30	H43	1.082055

Solvation input


CPCM Dielectric	-0.05377959Eh
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	-2061.56962054	Eh
Nuclear Repulsion	3285.46033543	Eh
Electronic Energy	-5347.02995597	Eh
One Electron Energy	-9369.09969410	Eh
Two Electron Energy	4022.06973813	Eh
Potential Energy	-4116.45460989	Eh
Kinetic Energy	2054.88498935	Eh
Virial Ratio	2.00325304
Dispersion correction	-0.022841731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.87076	40.79148	-3.07928
y	-11.58831	8.76717	-2.82114
z	-7.44226	7.20550	-0.23676
μ [Debye]			10.63214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56962054	Eh
Final Single Point Energy	-2061.59246227
CPCM Dielectric	-0.05377959	Eh
Nuclear Repulsion	3285.46033543	Eh
Dispersion correction	-0.022841731	Eh

Report data

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