beflubutamid_CONF32_octanol

Title:	beflubutamid_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358269
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_CONF32_octanol
H	-0.331126	-0.924937	1.279460
C	0.117857	-1.210510	0.339281
C	1.502626	-1.140708	0.207873
C	2.359679	-0.659681	1.341455
C	2.084637	-1.509614	-0.991466
F	3.415425	-1.445637	-1.129511
C	1.322580	-1.943125	-2.057505
C	-0.050551	-2.006999	-1.924833
H	-0.657058	-2.340564	-2.757364
C	-0.661861	-1.639586	-0.728268
O	-2.011899	-1.729474	-0.705226
F	1.633149	-0.320547	2.408244
F	3.080571	0.416199	1.001962
F	3.230999	-1.592953	1.744884
C	-2.730305	-1.179533	0.385305
C	-4.196143	-1.552242	0.206906
C	-4.442752	-3.052560	0.240536
H	-4.572469	-1.126329	-0.727112
H	-4.752623	-1.071386	1.014591
H	-4.074307	-3.496682	1.166711
H	-3.964564	-3.567271	-0.592661
H	-5.511335	-3.260467	0.179816
C	-2.568388	0.340710	0.455574
H	-2.373367	-1.594930	1.334644
O	-2.540408	0.915267	1.533953
N	-2.519585	0.968739	-0.725388
H	2.275588	1.823415	-1.690186
C	1.506896	2.409062	-1.202037
C	0.177887	2.027884	-1.312932
H	-0.071850	1.144133	-1.888430
C	-0.827028	2.770397	-0.696156
C	-0.473545	3.902503	0.029486
H	-1.244407	4.487103	0.518274
C	0.855862	4.291017	0.135555
H	1.113293	5.174831	0.705201
C	1.850547	3.544160	-0.478453
H	2.887884	3.840968	-0.391713
H	1.799940	-2.226905	-2.986315
C	-2.280807	2.388281	-0.844975
H	-2.535804	0.421952	-1.572091
H	-2.885666	2.924979	-0.113500
H	-2.642828	2.692449	-1.828141

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	1.080312
C2	C3	1.392740
C2	C10	1.389866
C3	C4	1.500312
C3	C5	1.383200
C4	F12	1.334502
C4	F14	1.339011
C4	F13	1.338827
C5	F6	1.339457
C5	C7	1.380254
C7	H38	1.082170
C7	C8	1.381003
C8	C10	1.393004
C8	H9	1.082693
C10	O11	1.353223
O11	C15	1.416969
C15	C16	1.522964
C15	H24	1.095994
C15	C23	1.530455
C16	H18	1.093349
C16	C17	1.520823
C16	H19	1.092359
C17	H20	1.091236
C17	H22	1.090313
C17	H21	1.089866
C23	O25	1.222211
C23	N26	1.338459
N26	C39	1.444443
N26	H40	1.008040
H27	C28	1.082663
C28	C36	1.389287
C28	C29	1.387033
C29	H30	1.083782
C29	C31	1.393410
C31	C32	1.390385
C31	C39	1.510508
C32	C34	1.389070
C32	H33	1.083928
C34	C36	1.387155
C34	H35	1.082541
C36	H37	1.082445
C39	H41	1.090392
C39	H42	1.090960

Solvation input


CPCM Dielectric	-0.03297653Eh
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	-1300.92971230	Eh
Nuclear Repulsion	2363.84926662	Eh
Electronic Energy	-3664.77897892	Eh
One Electron Energy	-6483.87088188	Eh
Two Electron Energy	2819.09190297	Eh
Potential Energy	-2596.70933443	Eh
Kinetic Energy	1295.77962213	Eh
Virial Ratio	2.00397451
Dispersion correction	-0.023797318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.52876	34.80291	-1.72585
y	4.85458	-5.50749	-0.65291
z	-11.15165	8.70057	-2.45108
μ [Debye]			7.79825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.9297123	Eh
Final Single Point Energy	-1300.95350962
CPCM Dielectric	-0.03297653	Eh
Nuclear Repulsion	2363.84926662	Eh
Dispersion correction	-0.023797318	Eh

Report data

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