beflubutamid_CONF12_octanol

Title:	beflubutamid_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358288
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_CONF12_octanol
H	0.337345	-2.400815	-1.123706
C	0.509552	-1.734569	-0.288873
C	1.789626	-1.304042	0.023924
C	2.972254	-1.730206	-0.792332
C	1.959826	-0.435482	1.093125
F	3.185305	0.024107	1.380497
C	0.893112	-0.022890	1.855815
C	-0.385859	-0.459773	1.544256
H	-1.202260	-0.114606	2.163144
C	-0.583754	-1.309600	0.461225
O	-1.791687	-1.772545	0.055678
F	2.644339	-2.635447	-1.716525
F	3.934770	-2.276596	-0.041494
F	3.528359	-0.695548	-1.437669
C	-2.966754	-1.182698	0.587492
C	-4.164851	-1.978080	0.081573
C	-4.357871	-2.000410	-1.427171
H	-5.051770	-1.561946	0.564535
H	-4.064920	-2.997930	0.460883
H	-3.485179	-2.391870	-1.950724
H	-4.578134	-1.011399	-1.829515
H	-5.200138	-2.644266	-1.681285
C	-3.066179	0.303333	0.233357
H	-2.965084	-1.244926	1.680993
O	-3.623958	1.076718	0.998950
N	-2.531088	0.667585	-0.939724
H	0.331574	4.203843	1.941067
C	0.312808	3.610799	1.035382
C	-0.905709	3.257462	0.468083
H	-1.829326	3.577264	0.935733
C	-0.948297	2.500482	-0.698034
C	0.250625	2.094253	-1.281058
H	0.232142	1.501559	-2.188978
C	1.467661	2.443126	-0.715616
H	2.390323	2.119823	-1.180531
C	1.501270	3.204115	0.446514
H	2.450191	3.477281	0.890199
H	1.049932	0.648878	2.688995
C	-2.261044	2.050041	-1.288470
H	-2.062839	-0.032840	-1.494473
H	-3.082254	2.678473	-0.948200
H	-2.236447	2.116661	-2.375939

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	1.081890
C2	C10	1.392323
C2	C3	1.386285
C3	C5	1.388004
C3	C4	1.498832
C4	F13	1.337437
C4	F12	1.334587
C4	F14	1.340235
C5	F6	1.340001
C5	C7	1.374702
C7	C8	1.386976
C7	H38	1.081690
C8	C10	1.390800
C8	H9	1.081052
C10	O11	1.355687
O11	C15	1.418283
C15	C16	1.524475
C15	H24	1.095271
C15	C23	1.530877
C16	H18	1.092266
C16	H19	1.092683
C16	C17	1.521205
C17	H20	1.090385
C17	H21	1.090201
C17	H22	1.090201
C23	O25	1.222855
C23	N26	1.339821
N26	C39	1.451114
N26	H40	1.008761
H27	C28	1.082737
C28	C36	1.387299
C28	C29	1.389769
C29	C31	1.390921
C29	H30	1.083530
C31	C39	1.508249
C31	C32	1.393683
C32	C34	1.386583
C32	H33	1.084411
C34	C36	1.389525
C34	H35	1.082578
C36	H37	1.082556
C39	H42	1.089785
C39	H41	1.088621

Solvation input


CPCM Dielectric	-0.02857432Eh
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	-1300.92797646	Eh
Nuclear Repulsion	2375.95735757	Eh
Electronic Energy	-3676.88533403	Eh
One Electron Energy	-6507.56743657	Eh
Two Electron Energy	2830.68210254	Eh
Potential Energy	-2596.71296524	Eh
Kinetic Energy	1295.78498878	Eh
Virial Ratio	2.00396901
Dispersion correction	-0.025874356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.77107	38.76082	-1.01024
y	11.21209	-11.56559	-0.35350
z	-0.91472	0.25898	-0.65574
μ [Debye]			3.19048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92797646	Eh
Final Single Point Energy	-1300.95385081
CPCM Dielectric	-0.02857432	Eh
Nuclear Repulsion	2375.95735757	Eh
Dispersion correction	-0.025874356	Eh

Report data

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