beflubutamid_CONF55_octanol

Title:	beflubutamid_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358251
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_CONF55_octanol
H	0.390800	-1.175121	1.525628
C	0.680489	-1.708940	0.631744
C	1.933967	-2.315666	0.583969
C	2.877005	-2.231580	1.746759
C	2.312570	-2.994510	-0.560459
F	3.521842	-3.567923	-0.622028
C	1.470716	-3.093887	-1.649409
C	0.228001	-2.495193	-1.597816
H	-0.439551	-2.565552	-2.446927
C	-0.172404	-1.794392	-0.461873
O	-1.400781	-1.232320	-0.526302
F	4.008289	-1.592992	1.422969
F	3.231646	-3.442315	2.193274
F	2.343430	-1.579198	2.781550
C	-1.922281	-0.529272	0.584733
C	-3.415471	-0.335561	0.343065
C	-4.183952	-1.643897	0.254902
H	-3.562665	0.257315	-0.564020
H	-3.804712	0.260546	1.170807
H	-3.885628	-2.242297	-0.605750
H	-5.251911	-1.446454	0.158149
H	-4.041542	-2.248820	1.152000
C	-1.268359	0.837275	0.787860
H	-1.784228	-1.103749	1.507796
O	-1.299646	1.357851	1.895062
N	-0.748803	1.407326	-0.304585
H	-1.301020	5.869761	-3.632832
C	-1.623127	5.329568	-2.751562
C	-0.757124	4.433109	-2.136445
H	0.235423	4.281282	-2.544638
C	-1.150674	3.727150	-1.005134
C	-2.432662	3.933063	-0.496566
H	-2.756454	3.401272	0.390583
C	-3.299504	4.823829	-1.110214
H	-4.291746	4.974118	-0.704011
C	-2.897771	5.524504	-2.241841
H	-3.575950	6.219025	-2.720911
H	1.786413	-3.635338	-2.531501
C	-0.210764	2.750087	-0.343471
H	-0.828370	0.924265	-1.187529
H	0.740139	2.729572	-0.877959
H	0.007688	3.060698	0.677771

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	1.080699
C2	C10	1.389506
C2	C3	1.393415
C3	C5	1.383432
C3	C4	1.499490
C4	F13	1.338292
C4	F14	1.334577
C4	F12	1.338820
C5	C7	1.380002
C5	F6	1.339751
C7	H38	1.082091
C7	C8	1.380376
C8	H9	1.082389
C8	C10	1.393489
C10	O11	1.352400
O11	C15	1.414439
C15	C23	1.528504
C15	C16	1.524973
C15	H24	1.095960
C16	H19	1.091792
C16	H18	1.093605
C16	C17	1.519894
C17	H20	1.089863
C17	H21	1.090358
C17	H22	1.091328
C23	O25	1.223877
C23	N26	1.337286
N26	H40	1.009589
N26	C39	1.447068
H27	C28	1.082681
C28	C36	1.386554
C28	C29	1.389953
C29	H30	1.083892
C29	C31	1.390368
C31	C32	1.394466
C31	C39	1.508602
C32	H33	1.083825
C32	C34	1.386161
C34	C36	1.390293
C34	H35	1.082650
C36	H37	1.082494
C39	H41	1.091015
C39	H42	1.089558

Solvation input


CPCM Dielectric	-0.02942946Eh
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	-1300.93098737	Eh
Nuclear Repulsion	2211.45071140	Eh
Electronic Energy	-3512.38169877	Eh
One Electron Energy	-6178.24931034	Eh
Two Electron Energy	2665.86761156	Eh
Potential Energy	-2596.70194224	Eh
Kinetic Energy	1295.77095487	Eh
Virial Ratio	2.00398221
Dispersion correction	-0.019692438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.42906	41.00045	-1.42861
y	26.17113	-26.04248	0.12864
z	-15.97099	13.49528	-2.47571
μ [Debye]			7.27265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.93098737	Eh
Final Single Point Energy	-1300.95067981
CPCM Dielectric	-0.02942946	Eh
Nuclear Repulsion	2211.4507114	Eh
Dispersion correction	-0.019692438	Eh

Report data

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