beflubutamid_CONF40_octanol

Title:	beflubutamid_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358262
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_CONF40_octanol
H	1.184012	-2.086087	-1.255015
C	1.194190	-1.988222	-0.177440
C	2.305870	-2.359685	0.559315
C	3.526351	-2.914408	-0.107714
C	2.272498	-2.221128	1.940809
F	3.341801	-2.577776	2.665618
C	1.163290	-1.722458	2.580455
C	0.050269	-1.347529	1.840164
H	-0.804896	-0.958373	2.375019
C	0.063385	-1.479635	0.456648
O	-0.957177	-1.142401	-0.363663
F	3.782174	-4.165229	0.294572
F	4.616595	-2.186534	0.162668
F	3.401775	-2.949425	-1.435965
C	-2.191476	-0.722703	0.187757
C	-3.254912	-0.852497	-0.899667
C	-3.048578	0.032007	-2.120383
H	-4.219481	-0.631463	-0.438828
H	-3.294684	-1.902820	-1.197636
H	-3.123454	1.093407	-1.879505
H	-3.816216	-0.180456	-2.864779
H	-2.082966	-0.137730	-2.597889
C	-2.151921	0.707965	0.720580
H	-2.478432	-1.373004	1.021678
O	-3.020222	1.075802	1.501047
N	-1.166214	1.488832	0.266666
H	-0.806679	5.642897	-3.189605
C	-1.443751	5.149626	-2.466391
C	-0.876432	4.400609	-1.442932
H	0.202029	4.313988	-1.375029
C	-1.677050	3.759168	-0.504030
C	-3.062052	3.885816	-0.601542
H	-3.700995	3.399764	0.125776
C	-3.630885	4.631422	-1.623392
H	-4.707920	4.721974	-1.687203
C	-2.822940	5.264095	-2.560323
H	-3.268077	5.845605	-3.357573
H	1.159448	-1.620066	3.657580
C	-1.056054	2.902457	0.569936
H	-0.546449	1.127749	-0.442560
H	0.002491	3.141659	0.673815
H	-1.521958	3.088562	1.536595

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	1.082058
C2	C3	1.384422
C2	C10	1.392641
C3	C5	1.388826
C3	C4	1.497404
C4	F12	1.338594
C4	F14	1.334540
C4	F13	1.338484
C5	C7	1.374104
C5	F6	1.340132
C7	H38	1.081988
C7	C8	1.388315
C8	C10	1.389871
C8	H9	1.081120
C10	O11	1.352103
O11	C15	1.415523
C15	C23	1.527179
C15	H24	1.095746
C15	C16	1.526510
C16	H18	1.091614
C16	C17	1.521535
C16	H19	1.092495
C17	H20	1.090962
C17	H22	1.090518
C17	H21	1.090199
C23	O25	1.224083
C23	N26	1.336940
N26	C39	1.449981
N26	H40	1.008708
H27	C28	1.082689
C28	C36	1.387115
C28	C29	1.389369
C29	H30	1.084063
C29	C31	1.390673
C31	C39	1.507645
C31	C32	1.394195
C32	H33	1.083276
C32	C34	1.386967
C34	H35	1.082717
C34	C36	1.389565
C36	H37	1.082547
C39	H41	1.090195
C39	H42	1.089097

Solvation input


CPCM Dielectric	-0.02816069Eh
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	-1300.93007940	Eh
Nuclear Repulsion	2204.36968042	Eh
Electronic Energy	-3505.29975981	Eh
One Electron Energy	-6163.92632205	Eh
Two Electron Energy	2658.62656224	Eh
Potential Energy	-2596.71837974	Eh
Kinetic Energy	1295.78830034	Eh
Virial Ratio	2.00396807
Dispersion correction	-0.020758944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.94436	43.32955	-0.61482
y	33.06610	-32.31252	0.75358
z	-11.73790	10.90183	-0.83608
μ [Debye]			3.25995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.9300794	Eh
Final Single Point Energy	-1300.95083834
CPCM Dielectric	-0.02816069	Eh
Nuclear Repulsion	2204.36968042	Eh
Dispersion correction	-0.020758944	Eh

Report data

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