beflubutamid_CONF49_octanol

Title:	beflubutamid_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358256
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_CONF49_octanol
H	0.461035	-1.138351	1.506407
C	0.781461	-1.706806	0.645540
C	2.063899	-2.248981	0.637481
C	2.989973	-2.040919	1.798127
C	2.482991	-2.973648	-0.464020
F	3.718455	-3.490754	-0.487916
C	1.654218	-3.176033	-1.548810
C	0.381571	-2.640643	-1.535897
H	-0.277161	-2.793922	-2.381170
C	-0.061806	-1.901779	-0.441283
O	-1.319785	-1.413941	-0.532362
F	2.398125	-1.390374	2.802852
F	4.067889	-1.325740	1.451934
F	3.437457	-3.199438	2.295713
C	-1.893813	-0.726324	0.563278
C	-3.407158	-0.715111	0.365953
C	-3.893055	0.018461	-0.874891
H	-3.847736	-0.268653	1.259395
H	-3.745471	-1.753742	0.347328
H	-3.466890	-0.390102	-1.791463
H	-3.663126	1.084588	-0.841288
H	-4.976601	-0.071001	-0.956278
C	-1.367941	0.699862	0.716812
H	-1.681229	-1.252979	1.500543
O	-1.536372	1.282157	1.780292
N	-0.766102	1.237912	-0.348002
H	-2.224948	5.089446	-3.821896
C	-2.260252	4.799129	-2.779494
C	-1.295015	3.941661	-2.267067
H	-0.511007	3.566720	-2.915271
C	-1.318803	3.563219	-0.928475
C	-2.330057	4.058991	-0.107201
H	-2.359520	3.781143	0.939039
C	-3.297994	4.911605	-0.617764
H	-4.076585	5.290767	0.032138
C	-3.265945	5.283828	-1.955730
H	-4.019408	5.952493	-2.352151
H	2.002483	-3.749813	-2.397640
C	-0.286175	2.605776	-0.389456
H	-0.757052	0.723732	-1.215910
H	0.604433	2.623986	-1.017734
H	0.025282	2.896383	0.613162

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	1.080234
C2	C10	1.389352
C2	C3	1.392360
C3	C5	1.383505
C3	C4	1.499334
C4	F14	1.337909
C4	F12	1.335277
C4	F13	1.339117
C5	C7	1.380070
C5	F6	1.339530
C7	H38	1.082139
C7	C8	1.380739
C8	H9	1.082547
C8	C10	1.393084
C10	O11	1.352329
O11	C15	1.415186
C15	C16	1.526197
C15	H24	1.095912
C15	C23	1.527783
C16	H18	1.091637
C16	H19	1.092500
C16	C17	1.521157
C17	H21	1.091157
C17	H22	1.090275
C17	H20	1.090250
C23	O25	1.224102
C23	N26	1.336240
N26	C39	1.450207
N26	H40	1.008825
H27	C28	1.082651
C28	C29	1.389070
C28	C36	1.387422
C29	H30	1.084167
C29	C31	1.391263
C31	C32	1.393885
C31	C39	1.507833
C32	C34	1.387273
C32	H33	1.082906
C34	H35	1.082747
C34	C36	1.389147
C36	H37	1.082575
C39	H41	1.090068
C39	H42	1.089358

Solvation input


CPCM Dielectric	-0.02897850Eh
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	-1300.93010365	Eh
Nuclear Repulsion	2230.06696271	Eh
Electronic Energy	-3530.99706635	Eh
One Electron Energy	-6215.63571930	Eh
Two Electron Energy	2684.63865295	Eh
Potential Energy	-2596.71204821	Eh
Kinetic Energy	1295.78194456	Eh
Virial Ratio	2.00397301
Dispersion correction	-0.020742881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.08620	41.84910	-1.23711
y	27.18831	-27.29811	-0.10980
z	-18.47943	16.04375	-2.43567
μ [Debye]			6.94939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.93010365	Eh
Final Single Point Energy	-1300.95084653
CPCM Dielectric	-0.0289785	Eh
Nuclear Repulsion	2230.06696271	Eh
Dispersion correction	-0.020742881	Eh

Report data

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