beflubutamid_CONF45_octanol

Title:	beflubutamid_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358258
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_CONF45_octanol
H	1.075192	-2.069030	-1.201650
C	1.083450	-1.959158	-0.125349
C	2.189424	-2.332885	0.618464
C	3.408062	-2.903511	-0.039728
C	2.152565	-2.177005	1.998128
F	3.214291	-2.539037	2.731381
C	1.048623	-1.654459	2.627927
C	-0.058030	-1.275423	1.879848
H	-0.908196	-0.865743	2.407046
C	-0.043371	-1.429471	0.498723
O	-1.057382	-1.094458	-0.330441
F	3.295762	-2.929867	-1.368800
F	3.642596	-4.159984	0.357766
F	4.505749	-2.192258	0.244052
C	-2.272516	-0.604299	0.202595
C	-3.324701	-0.694770	-0.896246
C	-3.587512	-2.118334	-1.357984
H	-3.023095	-0.068470	-1.740228
H	-4.246155	-0.263815	-0.500257
H	-3.888309	-2.757106	-0.526136
H	-2.714166	-2.568051	-1.829486
H	-4.394399	-2.132176	-2.090404
C	-2.166723	0.841740	0.685720
H	-2.596899	-1.214122	1.053781
O	-2.983983	1.266144	1.492066
N	-1.195103	1.575163	0.133082
H	-0.329114	6.157713	-2.949653
C	-1.032110	5.514869	-2.435377
C	-0.591137	4.695273	-1.403542
H	0.454946	4.705619	-1.120412
C	-1.476560	3.863405	-0.728409
C	-2.818169	3.860052	-1.107660
H	-3.527592	3.226748	-0.587970
C	-3.259787	4.673493	-2.139488
H	-4.304829	4.663362	-2.421722
C	-2.367446	5.504136	-2.807312
H	-2.714363	6.139689	-3.611733
H	1.043485	-1.536759	3.703371
C	-0.990540	2.983113	0.395394
H	-0.610286	1.152727	-0.572679
H	0.074501	3.151595	0.562327
H	-1.499664	3.235276	1.325200

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	1.081926
C2	C3	1.384236
C2	C10	1.392753
C3	C5	1.388931
C3	C4	1.497968
C4	F13	1.338556
C4	F12	1.334068
C4	F14	1.338405
C5	C7	1.374187
C5	F6	1.340145
C7	H38	1.081878
C7	C8	1.388514
C8	C10	1.389767
C8	H9	1.080998
C10	O11	1.352023
O11	C15	1.414544
C15	C23	1.528277
C15	H24	1.096187
C15	C16	1.524050
C16	H18	1.093400
C16	C17	1.519476
C16	H19	1.091608
C17	H20	1.091091
C17	H22	1.089815
C17	H21	1.089630
C23	O25	1.224021
C23	N26	1.336923
N26	C39	1.446712
N26	H40	1.009238
H27	C28	1.082558
C28	C29	1.389560
C28	C36	1.386208
C29	H30	1.083771
C29	C31	1.389886
C31	C32	1.394187
C31	C39	1.508000
C32	C34	1.386139
C32	H33	1.083712
C34	H35	1.082530
C34	C36	1.390046
C36	H37	1.082299
C39	H41	1.091130
C39	H42	1.089648

Solvation input


CPCM Dielectric	-0.02867259Eh
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	-1300.93135293	Eh
Nuclear Repulsion	2184.79740912	Eh
Electronic Energy	-3485.72876205	Eh
One Electron Energy	-6124.66444741	Eh
Two Electron Energy	2638.93568536	Eh
Potential Energy	-2596.72473077	Eh
Kinetic Energy	1295.79337784	Eh
Virial Ratio	2.00396512
Dispersion correction	-0.019439194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.60875	42.97066	-0.63809
y	28.85491	-28.16368	0.69122
z	-11.20680	10.32228	-0.88452
μ [Debye]			3.28210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.93135293	Eh
Final Single Point Energy	-1300.95079213
CPCM Dielectric	-0.02867259	Eh
Nuclear Repulsion	2184.79740912	Eh
Dispersion correction	-0.019439194	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License