beflubutamid_CONF37_octanol

Title:	beflubutamid_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358265
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_CONF37_octanol
H	1.368381	-2.027404	-1.248222
C	1.322117	-1.947010	-0.170152
C	2.407337	-2.295591	0.615100
C	3.677478	-2.797330	0.000297
C	2.300378	-2.183037	1.995600
F	3.337539	-2.530232	2.769739
C	1.148280	-1.722503	2.585785
C	0.061870	-1.369587	1.796901
H	-0.828508	-1.011985	2.294748
C	0.144645	-1.486404	0.414483
O	-0.851116	-1.187341	-0.449574
F	3.622194	-2.809280	-1.333058
F	3.953740	-4.047355	0.392122
F	4.727903	-2.040440	0.338614
C	-2.099973	-0.741256	0.048770
C	-3.086978	-0.827063	-1.113416
C	-4.518830	-0.493168	-0.725245
H	-3.046810	-1.850306	-1.494156
H	-2.754403	-0.172526	-1.923665
H	-4.649928	0.556342	-0.463370
H	-4.856186	-1.094484	0.120522
H	-5.185697	-0.701446	-1.561415
C	-2.028152	0.683842	0.598320
H	-2.449234	-1.391152	0.859188
O	-2.777151	1.028137	1.503126
N	-1.149703	1.491494	-0.006689
H	-0.952806	5.919237	-3.271500
C	-1.552445	5.314952	-2.602638
C	-0.933386	4.547549	-1.622864
H	0.147078	4.557117	-1.536077
C	-1.685018	3.764328	-0.754896
C	-3.073804	3.764196	-0.878836
H	-3.676719	3.170185	-0.202061
C	-3.693523	4.525251	-1.857567
H	-4.772839	4.516141	-1.942531
C	-2.933684	5.303008	-2.723833
H	-3.418725	5.896984	-3.487894
H	1.088816	-1.635778	3.662612
C	-1.009587	2.904125	0.282630
H	-0.620706	1.132701	-0.787890
H	0.053837	3.141761	0.328502
H	-1.422238	3.094701	1.272392

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	1.082053
C2	C3	1.384136
C2	C10	1.392981
C3	C5	1.389204
C3	C4	1.497659
C4	F13	1.338809
C4	F12	1.334554
C4	F14	1.338183
C5	C7	1.373950
C5	F6	1.339977
C7	H38	1.081949
C7	C8	1.388227
C8	C10	1.389812
C8	H9	1.080974
C10	O11	1.351878
O11	C15	1.416680
C15	C23	1.529074
C15	H24	1.095959
C15	C16	1.527160
C16	H19	1.093402
C16	H18	1.092521
C16	C17	1.520646
C17	H20	1.089604
C17	H22	1.089620
C17	H21	1.091197
C23	O25	1.224015
C23	N26	1.337913
N26	C39	1.448746
N26	H40	1.009379
H27	C28	1.082637
C28	C36	1.386597
C28	C29	1.389999
C29	H30	1.083986
C29	C31	1.389876
C31	C39	1.507520
C31	C32	1.394305
C32	H33	1.083688
C32	C34	1.386063
C34	H35	1.082693
C34	C36	1.390208
C36	H37	1.082526
C39	H41	1.090617
C39	H42	1.089141

Solvation input


CPCM Dielectric	-0.02835098Eh
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	-1300.92991632	Eh
Nuclear Repulsion	2187.02943502	Eh
Electronic Energy	-3487.95935134	Eh
One Electron Energy	-6129.29932645	Eh
Two Electron Energy	2641.33997511	Eh
Potential Energy	-2596.71332025	Eh
Kinetic Energy	1295.78340392	Eh
Virial Ratio	2.00397174
Dispersion correction	-0.019918359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.30222	47.43018	-0.87205
y	31.22303	-30.45609	0.76694
z	-10.76236	9.62441	-1.13796
μ [Debye]			4.13275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92991632	Eh
Final Single Point Energy	-1300.94983468
CPCM Dielectric	-0.02835098	Eh
Nuclear Repulsion	2187.02943502	Eh
Dispersion correction	-0.019918359	Eh

Report data

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