beflubutamid_CONF121_water

Title:	beflubutamid_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358231
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H17F4NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
beflubutamid_CONF121_water
H	-0.180783	0.006861	1.082845
C	0.159965	-1.004358	0.913436
C	1.525762	-1.243508	0.802112
C	2.510521	-0.122904	0.919424
C	1.974370	-2.536053	0.597755
F	3.289659	-2.770622	0.484994
C	1.093815	-3.593811	0.508104
C	-0.262056	-3.353773	0.619119
H	-0.962277	-4.175803	0.547626
C	-0.738450	-2.059806	0.817418
O	-2.080458	-1.933507	0.923933
F	1.913139	1.056556	1.097827
F	3.276310	-0.012557	-0.173885
F	3.337503	-0.299014	1.958525
C	-2.666122	-0.648673	0.936563
C	-4.155786	-0.830493	1.214134
C	-4.916604	-1.602903	0.146936
H	-4.592572	0.161172	1.344895
H	-4.249142	-1.330851	2.180297
H	-5.944909	-1.761552	0.469668
H	-4.481328	-2.584683	-0.039307
H	-4.956640	-1.065461	-0.800679
C	-2.424915	0.041148	-0.409600
H	-2.241915	-0.040068	1.745122
O	-2.145204	-0.603873	-1.412475
N	-2.584474	1.367812	-0.387862
H	1.086342	5.232615	-0.403119
C	0.826480	4.296122	-0.879452
C	-0.498814	3.884208	-0.915570
H	-1.267205	4.503760	-0.467996
C	-0.854810	2.685228	-1.526564
C	0.142754	1.902996	-2.105132
H	-0.116677	0.972157	-2.593621
C	1.468541	2.312506	-2.070155
H	2.232651	1.700260	-2.531020
C	1.814081	3.509259	-1.455778
H	2.847701	3.828915	-1.430582
H	1.465747	-4.597024	0.348821
C	-2.293073	2.233726	-1.516458
H	-2.722654	1.815582	0.506442
H	-2.952938	3.096721	-1.446339
H	-2.547021	1.712925	-2.437542

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.080450
C2	C3	1.391038
C2	C10	1.389367
C3	C4	1.496418
C3	C5	1.383359
C4	F14	1.339644
C4	F13	1.339378
C4	F12	1.334098
C5	F6	1.340792
C5	C7	1.379227
C7	C8	1.381423
C7	H38	1.081730
C8	C10	1.393063
C8	H9	1.082199
C10	O11	1.352140
O11	C15	1.412077
C15	C16	1.526173
C15	C23	1.531727
C15	H24	1.097324
C16	H19	1.092037
C16	C17	1.521306
C16	H18	1.091458
C17	H21	1.089974
C17	H22	1.090147
C17	H20	1.089374
C23	O25	1.224765
C23	N26	1.336402
N26	H40	1.009639
N26	C39	1.452050
H27	C28	1.082331
C28	C29	1.388302
C28	C36	1.388042
C29	H30	1.083786
C29	C31	1.391977
C31	C39	1.507500
C31	C32	1.393471
C32	C34	1.388032
C32	H33	1.082768
C34	C36	1.388911
C34	H35	1.082176
C36	H37	1.082213
C39	H41	1.088622
C39	H42	1.088172

Solvation input


CPCM Dielectric	-0.04508386Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.91924648	Eh
Nuclear Repulsion	2337.17038346	Eh
Electronic Energy	-3638.08962994	Eh
One Electron Energy	-6431.51439072	Eh
Two Electron Energy	2793.42476078	Eh
Potential Energy	-2596.71474943	Eh
Kinetic Energy	1295.79550295	Eh
Virial Ratio	2.00395413
Dispersion correction	-0.022315595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.89225	36.67191	-2.22034
y	9.06457	-7.55666	1.50791
z	-7.01475	8.48658	1.47183
μ [Debye]			7.78055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91924648	Eh
Final Single Point Energy	-1300.94156208
CPCM Dielectric	-0.04508386	Eh
Nuclear Repulsion	2337.17038346	Eh
Dispersion correction	-0.022315595	Eh

Report data

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