beflubutamid_CONF13_water

Title:	beflubutamid_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358229
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_CONF13_water
H	0.303787	-2.355453	-1.210555
C	0.491425	-1.721881	-0.354065
C	1.778083	-1.309919	-0.044060
C	2.941354	-1.710869	-0.898697
C	1.968290	-0.479343	1.051226
F	3.199897	-0.032257	1.332791
C	0.915201	-0.086641	1.843309
C	-0.370730	-0.505092	1.534585
H	-1.178605	-0.178837	2.174462
C	-0.587127	-1.317173	0.426456
O	-1.804826	-1.763601	0.022790
F	3.932654	-2.259620	-0.187259
F	3.465958	-0.658710	-1.542284
F	2.595677	-2.604472	-1.827408
C	-2.970085	-1.161287	0.562453
C	-4.179063	-1.942998	0.061766
C	-4.381340	-1.955477	-1.445837
H	-5.058886	-1.522235	0.552590
H	-4.084059	-2.964611	0.436407
H	-3.502876	-2.318663	-1.979376
H	-4.628454	-0.968185	-1.835121
H	-5.209085	-2.616987	-1.700388
C	-3.057159	0.325104	0.214073
H	-2.963416	-1.226111	1.655336
O	-3.632083	1.093419	0.978531
N	-2.505790	0.703328	-0.944175
H	2.430802	2.155319	-0.956581
C	1.489779	2.470691	-0.524287
C	0.297094	2.129868	-1.144509
H	0.313967	1.552230	-2.061790
C	-0.924906	2.525477	-0.603231
C	-0.931367	3.262146	0.576796
H	-1.873472	3.575589	1.010295
C	0.262754	3.606836	1.199387
H	0.243936	4.184679	2.114547
C	1.474867	3.212014	0.651399
H	2.404090	3.480489	1.137043
H	1.088845	0.556404	2.695542
C	-2.211085	2.090690	-1.258418
H	-2.016255	0.010565	-1.490992
H	-3.043472	2.720549	-0.949044
H	-2.134944	2.171694	-2.341922

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	1.081756
C2	C10	1.391501
C2	C3	1.386111
C3	C5	1.387691
C3	C4	1.498120
C4	F12	1.337889
C4	F14	1.334362
C4	F13	1.340318
C5	F6	1.340157
C5	C7	1.374993
C7	C8	1.387094
C7	H38	1.081647
C8	C10	1.390774
C8	H9	1.080993
C10	O11	1.358321
O11	C15	1.418396
C15	C16	1.524266
C15	H24	1.094824
C15	C23	1.529153
C16	H18	1.091805
C16	H19	1.092280
C16	C17	1.521164
C17	H20	1.090077
C17	H21	1.089657
C17	H22	1.089749
C23	O25	1.226883
C23	N26	1.337385
N26	C39	1.452712
N26	H40	1.009244
H27	C28	1.082526
C28	C36	1.389971
C28	C29	1.386843
C29	H30	1.084138
C29	C31	1.393834
C31	C32	1.391110
C31	C39	1.507503
C32	H33	1.083388
C32	C34	1.390092
C34	C36	1.387585
C34	H35	1.082485
C36	H37	1.082305
C39	H42	1.089192
C39	H41	1.088716

Solvation input


CPCM Dielectric	-0.03469640Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.91832129	Eh
Nuclear Repulsion	2376.92993871	Eh
Electronic Energy	-3677.84826000	Eh
One Electron Energy	-6509.47974238	Eh
Two Electron Energy	2831.63148238	Eh
Potential Energy	-2596.70212968	Eh
Kinetic Energy	1295.78380839	Eh
Virial Ratio	2.00396248
Dispersion correction	-0.025970032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.55827	38.65321	-0.90506
y	11.38483	-11.78483	-0.40001
z	0.18294	-0.85291	-0.66997
μ [Debye]			3.03743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91832129	Eh
Final Single Point Energy	-1300.94429132
CPCM Dielectric	-0.0346964	Eh
Nuclear Repulsion	2376.92993871	Eh
Dispersion correction	-0.025970032	Eh

Report data

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