beflubutamid_CONF84_water

Title:	beflubutamid_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358199
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_CONF84_water
H	-0.241716	-0.091716	0.883755
C	0.102295	-1.110590	0.780200
C	1.469437	-1.364974	0.833091
C	2.446578	-0.248723	1.031217
C	1.922834	-2.665065	0.702783
F	3.239524	-2.914899	0.739111
C	1.045776	-3.716010	0.532780
C	-0.311091	-3.461253	0.484347
H	-1.006772	-4.279092	0.349795
C	-0.791513	-2.158690	0.601407
O	-2.134774	-2.016743	0.544099
F	1.840066	0.928671	1.189248
F	3.278307	-0.121886	-0.010740
F	3.207569	-0.442844	2.115640
C	-2.708198	-0.727435	0.518239
C	-4.216353	-0.900615	0.652283
C	-4.622236	-1.515445	1.982143
H	-4.587235	-1.500380	-0.182709
H	-4.675324	0.084856	0.556776
H	-5.708022	-1.576347	2.053952
H	-4.270306	-0.908806	2.818146
H	-4.230318	-2.523928	2.109756
C	-2.354040	-0.031327	-0.799567
H	-2.350161	-0.126791	1.364847
O	-2.008754	-0.675103	-1.783377
N	-2.492019	1.297245	-0.772974
H	0.542776	5.752992	-0.580242
C	0.497820	4.737102	-0.950859
C	-0.734653	4.140134	-1.184364
H	-1.646103	4.694415	-0.993334
C	-0.812367	2.836991	-1.664040
C	0.366885	2.134272	-1.905296
H	0.321308	1.118332	-2.279804
C	1.599071	2.727668	-1.671947
H	2.508680	2.174626	-1.867050
C	1.667226	4.031206	-1.194330
H	2.628774	4.494651	-1.015382
H	1.420844	-4.726004	0.435959
C	-2.152834	2.182008	-1.871208
H	-2.713448	1.733918	0.110457
H	-2.930988	2.940738	-1.953571
H	-2.167809	1.609459	-2.796520

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	1.080357
C2	C3	1.391613
C2	C10	1.389019
C3	C4	1.496688
C3	C5	1.383035
C4	F14	1.338941
C4	F13	1.339229
C4	F12	1.333824
C5	F6	1.340675
C5	C7	1.379354
C7	H38	1.081729
C7	C8	1.381425
C8	C10	1.393262
C8	H9	1.082098
C10	O11	1.351955
O11	C15	1.411311
C15	C16	1.523972
C15	C23	1.531864
C15	H24	1.098048
C16	C17	1.520291
C16	H18	1.092924
C16	H19	1.091297
C17	H21	1.091223
C17	H20	1.089861
C17	H22	1.089460
C23	O25	1.225378
C23	N26	1.335982
N26	H40	1.010032
N26	C39	1.450507
H27	C28	1.082317
C28	C29	1.389203
C28	C36	1.387472
C29	H30	1.083726
C29	C31	1.390795
C31	C39	1.506245
C31	C32	1.393791
C32	C34	1.387391
C32	H33	1.083729
C34	C36	1.389955
C34	H35	1.082270
C36	H37	1.082302
C39	H41	1.089944
C39	H42	1.088227

Solvation input


CPCM Dielectric	-0.04464573Eh
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	-1300.91965606	Eh
Nuclear Repulsion	2308.65864140	Eh
Electronic Energy	-3609.57829746	Eh
One Electron Energy	-6373.97579209	Eh
Two Electron Energy	2764.39749463	Eh
Potential Energy	-2596.71375143	Eh
Kinetic Energy	1295.79409537	Eh
Virial Ratio	2.00395554
Dispersion correction	-0.021332509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.03072	35.69774	-2.33299
y	10.85007	-9.32602	1.52405
z	-4.94173	6.22915	1.28742
μ [Debye]			7.80254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91965606	Eh
Final Single Point Energy	-1300.94098857
CPCM Dielectric	-0.04464573	Eh
Nuclear Repulsion	2308.6586414	Eh
Dispersion correction	-0.021332509	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License