beflubutamid_CONF52_octanol

Title:	beflubutamid_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358254
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_CONF52_octanol
H	0.364007	-1.273400	1.279393
C	0.782972	-1.734033	0.396664
C	2.079710	-2.238433	0.456046
C	2.903954	-2.105350	1.701902
C	2.619817	-2.846657	-0.662467
F	3.862768	-3.344122	-0.610125
C	1.905822	-2.951858	-1.838620
C	0.624641	-2.440079	-1.898158
H	0.058541	-2.514934	-2.817892
C	0.054415	-1.830865	-0.782483
O	-1.203693	-1.363511	-0.949151
F	3.299834	-3.294474	2.171901
F	2.238559	-1.498199	2.686773
F	4.012520	-1.386461	1.482439
C	-1.918895	-0.835603	0.154646
C	-3.375935	-0.733747	-0.293118
C	-4.333499	-0.298477	0.804193
H	-3.668613	-1.722399	-0.653605
H	-3.447039	-0.051933	-1.144471
H	-4.253361	-0.936789	1.684190
H	-5.359548	-0.365221	0.443278
H	-4.172061	0.730623	1.120295
C	-1.389803	0.526601	0.601341
H	-1.853551	-1.511859	1.014993
O	-1.501915	0.867090	1.772140
N	-0.857354	1.287458	-0.360441
H	-1.499232	6.085187	-3.088637
C	-1.816115	5.445929	-2.274411
C	-0.937602	4.501677	-1.756166
H	0.059342	4.411793	-2.171904
C	-1.324798	3.670243	-0.711914
C	-2.611697	3.798344	-0.190784
H	-2.928864	3.167346	0.631456
C	-3.490680	4.736668	-0.707609
H	-4.486182	4.825996	-0.291776
C	-3.095132	5.563895	-1.752901
H	-3.782174	6.296562	-2.156259
H	2.347883	-3.429923	-2.702843
C	-0.376227	2.637388	-0.159146
H	-0.857322	0.940791	-1.308461
H	0.599271	2.733729	-0.638364
H	-0.221656	2.790162	0.908602

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	1.080243
C2	C3	1.392650
C2	C10	1.389446
C3	C5	1.383012
C3	C4	1.499749
C4	F12	1.338520
C4	F13	1.334674
C4	F14	1.339360
C5	F6	1.339828
C5	C7	1.379925
C7	C8	1.380901
C7	H38	1.082056
C8	C10	1.393209
C8	H9	1.082582
C10	O11	1.352418
O11	C15	1.417240
C15	C16	1.527689
C15	H24	1.096261
C15	C23	1.528095
C16	H19	1.093036
C16	H18	1.092266
C16	C17	1.520026
C17	H22	1.088591
C17	H21	1.089721
C17	H20	1.090073
C23	O25	1.224448
C23	N26	1.336948
N26	C39	1.447174
N26	H40	1.009416
H27	C28	1.082603
C28	C29	1.389955
C28	C36	1.386280
C29	H30	1.083889
C29	C31	1.389844
C31	C32	1.394308
C31	C39	1.507358
C32	C34	1.385702
C32	H33	1.083897
C34	H35	1.082553
C34	C36	1.390467
C36	H37	1.082370
C39	H42	1.089641
C39	H41	1.091113

Solvation input


CPCM Dielectric	-0.02928320Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.92975403	Eh
Nuclear Repulsion	2218.61783775	Eh
Electronic Energy	-3519.54759178	Eh
One Electron Energy	-6192.75621702	Eh
Two Electron Energy	2673.20862524	Eh
Potential Energy	-2596.70894840	Eh
Kinetic Energy	1295.77919437	Eh
Virial Ratio	2.00397487
Dispersion correction	-0.020073650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.58353	42.27733	-1.30621
y	27.61235	-27.30258	0.30977
z	-14.57920	11.96357	-2.61563
μ [Debye]			7.47290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92975403	Eh
Final Single Point Energy	-1300.94982768
CPCM Dielectric	-0.0292832	Eh
Nuclear Repulsion	2218.61783775	Eh
Dispersion correction	-0.020073650	Eh

Report data

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