beflubutamid_CONF82_octanol

Title:	beflubutamid_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358239
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_CONF82_octanol
H	-0.352957	-0.333107	1.114787
C	0.062026	-1.141492	0.530853
C	1.446286	-1.235348	0.404544
C	2.348337	-0.251671	1.087786
C	1.987381	-2.280279	-0.321812
F	3.317397	-2.391731	-0.435112
C	1.184371	-3.221309	-0.933725
C	-0.186829	-3.122804	-0.809650
H	-0.825083	-3.855576	-1.286648
C	-0.758675	-2.085967	-0.074557
O	-2.105778	-2.099537	0.008798
F	3.018967	-0.825877	2.096785
F	1.674131	0.776226	1.607505
F	3.261823	0.263856	0.257935
C	-2.796601	-0.972232	0.505909
C	-4.273477	-1.337905	0.568805
C	-4.563071	-2.494908	1.512360
H	-4.630776	-1.567820	-0.438156
H	-4.817986	-0.449739	0.898122
H	-4.225578	-2.276120	2.527085
H	-4.081799	-3.418418	1.191021
H	-5.635555	-2.686643	1.557188
C	-2.586448	0.203494	-0.452690
H	-2.453396	-0.724773	1.519443
O	-2.583330	0.021003	-1.660820
N	-2.460017	1.400118	0.132006
H	2.052550	1.831991	-2.379832
C	1.455687	2.390999	-1.670384
C	0.087133	2.177637	-1.605094
H	-0.372544	1.453170	-2.265612
C	-0.699477	2.890591	-0.700533
C	-0.087322	3.822971	0.130392
H	-0.686100	4.386562	0.836858
C	1.283285	4.042406	0.062995
H	1.744018	4.773719	0.715064
C	2.058256	3.324404	-0.835497
H	3.126430	3.491955	-0.888578
H	1.629790	-4.025575	-1.504448
C	-2.180460	2.624741	-0.593000
H	-2.370115	1.435530	1.136520
H	-2.672267	3.443815	-0.068239
H	-2.637513	2.557927	-1.579568

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	1.080128
C2	C3	1.393176
C2	C10	1.390002
C3	C4	1.499379
C3	C5	1.382844
C4	F14	1.337489
C4	F12	1.340722
C4	F13	1.334629
C5	F6	1.339478
C5	C7	1.380145
C7	H38	1.082112
C7	C8	1.380321
C8	C10	1.393700
C8	H9	1.082520
C10	O11	1.349748
O11	C15	1.412506
C15	H24	1.098306
C15	C16	1.522772
C15	C23	1.531472
C16	C17	1.520795
C16	H18	1.092929
C16	H19	1.092602
C17	H20	1.091529
C17	H22	1.090410
C17	H21	1.089840
C23	O25	1.221839
C23	N26	1.337820
N26	H40	1.009151
N26	C39	1.450340
H27	C28	1.082613
C28	C36	1.389738
C28	C29	1.386624
C29	H30	1.082792
C29	C31	1.394736
C31	C39	1.508493
C31	C32	1.390864
C32	C34	1.389697
C32	H33	1.084096
C34	C36	1.386865
C34	H35	1.082722
C36	H37	1.082537
C39	H41	1.090014
C39	H42	1.089347

Solvation input


CPCM Dielectric	-0.03601031Eh
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	-1300.92835170	Eh
Nuclear Repulsion	2352.63210495	Eh
Electronic Energy	-3653.56045664	Eh
One Electron Energy	-6461.93416316	Eh
Two Electron Energy	2808.37370651	Eh
Potential Energy	-2596.71436189	Eh
Kinetic Energy	1295.78601020	Eh
Virial Ratio	2.00396851
Dispersion correction	-0.022825518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.14167	34.54702	-1.59465
y	6.15868	-5.54344	0.61523
z	-2.45225	4.08343	1.63118
μ [Debye]			6.00541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.9283517	Eh
Final Single Point Energy	-1300.95117721
CPCM Dielectric	-0.03601031	Eh
Nuclear Repulsion	2352.63210495	Eh
Dispersion correction	-0.022825518	Eh

Report data

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