beflubutamid_CONF192_octanol

Title:	beflubutamid_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358274
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_CONF192_octanol
H	0.327110	-2.483977	-0.810158
C	0.451050	-1.729681	-0.044319
C	1.707017	-1.224513	0.261823
C	2.940167	-1.702188	-0.442408
C	1.813438	-0.243124	1.236543
F	3.017055	0.270560	1.522172
C	0.710132	0.215664	1.917946
C	-0.538634	-0.307947	1.623412
H	-1.388491	0.046440	2.190305
C	-0.675387	-1.276902	0.635280
O	-1.860079	-1.846160	0.298456
F	3.552290	-0.712689	-1.107005
F	2.675794	-2.661601	-1.330322
F	3.838229	-2.202572	0.416235
C	-3.034663	-1.041450	0.327589
C	-4.200389	-1.909953	-0.109596
C	-4.458406	-3.079962	0.827325
H	-4.029257	-2.266257	-1.127879
H	-5.085451	-1.269503	-0.146943
H	-3.623806	-3.780356	0.849735
H	-5.339411	-3.635520	0.504757
H	-4.640629	-2.741458	1.849144
C	-2.814898	0.126452	-0.636476
H	-3.232857	-0.682108	1.344669
O	-2.558665	-0.086815	-1.812435
N	-2.896741	1.347661	-0.094497
H	1.140192	4.516890	1.416128
C	0.810990	3.840850	0.637199
C	-0.547621	3.657368	0.410654
H	-1.268997	4.193556	1.016953
C	-0.992645	2.796136	-0.587412
C	-0.049121	2.117722	-1.358086
H	-0.374089	1.448381	-2.144186
C	1.307511	2.295035	-1.129661
H	2.027200	1.760203	-1.736127
C	1.742367	3.157322	-0.130799
H	2.801409	3.298021	0.043731
H	0.820186	0.975699	2.679955
C	-2.469226	2.552409	-0.782413
H	-3.012838	1.416603	0.905327
H	-3.047446	3.386606	-0.385619
H	-2.718657	2.462769	-1.838637

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	1.082050
C2	C3	1.387938
C2	C10	1.391303
C3	C5	1.387274
C3	C4	1.498257
C4	F13	1.333701
C4	F12	1.339960
C4	F14	1.339465
C5	F6	1.339458
C5	C7	1.375529
C7	C8	1.385762
C7	H38	1.081861
C8	H9	1.081302
C8	C10	1.390676
C10	O11	1.356835
O11	C15	1.424098
C15	H24	1.096749
C15	C16	1.518007
C15	C23	1.530266
C16	H18	1.092309
C16	H19	1.093117
C16	C17	1.520959
C17	H21	1.090351
C17	H20	1.089776
C17	H22	1.091744
C23	O25	1.222300
C23	N26	1.338578
N26	H40	1.008900
N26	C39	1.451694
H27	C28	1.082652
C28	C29	1.389537
C28	C36	1.387262
C29	H30	1.084195
C29	C31	1.391367
C31	C39	1.509212
C31	C32	1.394425
C32	C34	1.387108
C32	H33	1.082393
C34	C36	1.389375
C34	H35	1.082496
C36	H37	1.082510
C39	H41	1.089802
C39	H42	1.088972

Solvation input


CPCM Dielectric	-0.03679712Eh
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	-1300.92560857	Eh
Nuclear Repulsion	2362.59861458	Eh
Electronic Energy	-3663.52422315	Eh
One Electron Energy	-6481.75588794	Eh
Two Electron Energy	2818.23166479	Eh
Potential Energy	-2596.71003081	Eh
Kinetic Energy	1295.78442224	Eh
Virial Ratio	2.00396762
Dispersion correction	-0.024869616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.18708	38.81549	-2.37159
y	11.37745	-9.79080	1.58665
z	4.71249	-2.32272	2.38977
μ [Debye]			9.46044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92560857	Eh
Final Single Point Energy	-1300.95047818
CPCM Dielectric	-0.03679712	Eh
Nuclear Repulsion	2362.59861458	Eh
Dispersion correction	-0.024869616	Eh

Report data

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