beflubutamid_CONF20_water

Title:	beflubutamid_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358218
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_CONF20_water
H	-0.204466	-2.137175	0.904918
C	0.245284	-1.603705	0.079796
C	1.585131	-1.239224	0.148239
C	2.401148	-1.542271	1.365212
C	2.154802	-0.566420	-0.917776
F	3.434225	-0.178517	-0.841121
C	1.431185	-0.268362	-2.052969
C	0.097672	-0.628146	-2.114619
H	-0.486299	-0.382277	-2.991792
C	-0.499452	-1.294472	-1.049765
O	-1.816481	-1.619884	-1.181881
F	2.792463	-0.423846	1.991399
F	3.510491	-2.230559	1.069815
F	1.721481	-2.268803	2.253668
C	-2.626586	-1.552015	-0.013020
C	-4.051822	-1.887517	-0.425075
C	-5.023196	-1.820577	0.743558
H	-4.048568	-2.896367	-0.843184
H	-4.374894	-1.213182	-1.221901
H	-5.158103	-0.801656	1.108306
H	-4.687827	-2.435064	1.580075
H	-6.003053	-2.185706	0.438740
C	-2.515263	-0.166471	0.626420
H	-2.299780	-2.281563	0.734655
O	-2.371847	-0.044236	1.838288
N	-2.614449	0.858432	-0.227490
H	2.312615	2.245729	0.886900
C	1.502156	2.505594	0.218570
C	0.192651	2.223555	0.580147
H	-0.010486	1.743834	1.530208
C	-0.863478	2.562231	-0.263799
C	-0.581790	3.174017	-1.481407
H	-1.394753	3.439860	-2.147024
C	0.728646	3.454950	-1.846871
H	0.931524	3.934991	-2.795618
C	1.773530	3.123248	-0.996040
H	2.794870	3.345320	-1.276970
H	1.899130	0.261636	-2.871426
C	-2.285315	2.230427	0.109926
H	-2.663423	0.647062	-1.214389
H	-2.455228	2.381178	1.174068
H	-2.975903	2.886244	-0.419587

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	1.080598
C2	C3	1.390223
C2	C10	1.387863
C3	C5	1.383321
C3	C4	1.496243
C4	F12	1.340191
C4	F14	1.333848
C4	F13	1.338522
C5	F6	1.339130
C5	C7	1.378812
C7	C8	1.382571
C7	H38	1.081546
C8	H9	1.082084
C8	C10	1.390849
C10	O11	1.363053
O11	C15	1.423767
C15	H24	1.094559
C15	C16	1.521068
C15	C23	1.530035
C16	H18	1.092064
C16	H19	1.092719
C16	C17	1.521102
C17	H20	1.090615
C17	H21	1.090792
C17	H22	1.089198
C23	N26	1.337694
C23	O25	1.226431
N26	C39	1.450706
N26	H40	1.010468
H27	C28	1.082145
C28	C36	1.389395
C28	C29	1.387475
C29	H30	1.083519
C29	C31	1.393684
C31	C32	1.391474
C31	C39	1.507111
C32	H33	1.083802
C32	C34	1.389147
C34	C36	1.387704
C34	H35	1.082460
C36	H37	1.082300
C39	H41	1.088115
C39	H42	1.089675

Solvation input


CPCM Dielectric	-0.03701325Eh
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	-1300.91807589	Eh
Nuclear Repulsion	2395.74499913	Eh
Electronic Energy	-3696.66307502	Eh
One Electron Energy	-6547.74051405	Eh
Two Electron Energy	2851.07743903	Eh
Potential Energy	-2596.72440190	Eh
Kinetic Energy	1295.80632601	Eh
Virial Ratio	2.00394484
Dispersion correction	-0.026071013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.04402	36.31974	-1.72428
y	11.69739	-11.13566	0.56173
z	-11.00737	8.29268	-2.71469
μ [Debye]			8.29820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91807589	Eh
Final Single Point Energy	-1300.9441469
CPCM Dielectric	-0.03701325	Eh
Nuclear Repulsion	2395.74499913	Eh
Dispersion correction	-0.026071013	Eh

Report data

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