beflubutamid_CONF180_octanol

Title:	beflubutamid_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358278
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_CONF180_octanol
H	0.603424	-3.220149	-0.319201
C	0.836485	-2.248032	0.093845
C	2.149660	-1.857568	0.293637
C	3.286808	-2.771764	-0.047191
C	2.399943	-0.597209	0.820610
F	3.666920	-0.203530	1.013192
C	1.373115	0.255262	1.148241
C	0.056701	-0.142385	0.952795
H	-0.725423	0.549091	1.232670
C	-0.216524	-1.395579	0.418296
O	-1.451136	-1.890377	0.188853
F	4.116253	-2.228757	-0.946308
F	2.860590	-3.927058	-0.561253
F	4.024408	-3.072965	1.029358
C	-2.585129	-1.058015	0.317911
C	-3.801116	-1.948548	0.083509
C	-5.127116	-1.234180	0.290733
H	-3.730106	-2.787144	0.780266
H	-3.751098	-2.366206	-0.925091
H	-5.185146	-0.768446	1.275897
H	-5.948529	-1.946678	0.220337
H	-5.307397	-0.462284	-0.457025
C	-2.509828	0.062464	-0.723622
H	-2.640172	-0.641553	1.332408
O	-2.035267	-0.149105	-1.829144
N	-3.018282	1.235136	-0.326805
H	-1.296695	6.122038	1.221252
C	-1.076839	5.260996	0.602911
C	-2.113839	4.463553	0.134415
H	-3.137918	4.708580	0.391824
C	-1.851791	3.352149	-0.659034
C	-0.529275	3.050505	-0.981679
H	-0.307464	2.190581	-1.602438
C	0.507328	3.845435	-0.516112
H	1.529804	3.602230	-0.775991
C	0.236036	4.952522	0.279619
H	1.045907	5.571565	0.643628
H	1.588780	1.232716	1.559056
C	-2.973210	2.452564	-1.112321
H	-3.312587	1.325928	0.634360
H	-3.931373	2.963827	-1.014049
H	-2.860207	2.183336	-2.160853

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	1.081636
C2	C3	1.384488
C2	C10	1.393116
C3	C5	1.388829
C3	C4	1.498340
C4	F13	1.334401
C4	F12	1.338375
C4	F14	1.339303
C5	F6	1.340635
C5	C7	1.374200
C7	C8	1.388981
C7	H38	1.081987
C8	H9	1.080827
C8	C10	1.389545
C10	O11	1.349717
O11	C15	1.412594
C15	H24	1.098032
C15	C16	1.525325
C15	C23	1.531644
C16	C17	1.520375
C16	H19	1.092801
C16	H18	1.092591
C17	H20	1.091249
C17	H22	1.089709
C17	H21	1.089646
C23	O25	1.221535
C23	N26	1.338338
N26	H40	1.009305
N26	C39	1.449551
H27	C28	1.082624
C28	C36	1.386836
C28	C29	1.389523
C29	H30	1.083991
C29	C31	1.390485
C31	C39	1.507416
C31	C32	1.394323
C32	C34	1.386799
C32	H33	1.083518
C34	C36	1.390118
C34	H35	1.082656
C36	H37	1.082408
C39	H42	1.088427
C39	H41	1.090469

Solvation input


CPCM Dielectric	-0.03628965Eh
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	-1300.92808725	Eh
Nuclear Repulsion	2245.22485855	Eh
Electronic Energy	-3546.15294580	Eh
One Electron Energy	-6246.46156995	Eh
Two Electron Energy	2700.30862415	Eh
Potential Energy	-2596.72011373	Eh
Kinetic Energy	1295.79202648	Eh
Virial Ratio	2.00396365
Dispersion correction	-0.021361665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.69929	45.63698	-3.06230
y	25.93645	-23.93057	2.00588
z	1.45258	0.52686	1.97944
μ [Debye]			10.57811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92808725	Eh
Final Single Point Energy	-1300.94944892
CPCM Dielectric	-0.03628965	Eh
Nuclear Repulsion	2245.22485855	Eh
Dispersion correction	-0.021361665	Eh

Report data

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