beflubutamid_CONF60_octanol

Title:	beflubutamid_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358247
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_CONF60_octanol
H	-0.326244	-0.135128	1.107581
C	0.131719	-1.069145	0.816717
C	1.521598	-1.153559	0.779456
C	2.375316	0.014899	1.171436
C	2.116438	-2.349185	0.419846
F	3.453015	-2.438718	0.384872
C	1.360845	-3.459437	0.100837
C	-0.016151	-3.373426	0.142964
H	-0.619401	-4.237988	-0.102830
C	-0.641296	-2.179870	0.500653
O	-1.989447	-2.214880	0.537415
F	1.647378	1.097713	1.456627
F	3.234734	0.365657	0.208142
F	3.109323	-0.259567	2.258852
C	-2.735502	-1.024689	0.693886
C	-4.195111	-1.450539	0.815820
C	-5.145238	-0.296904	1.095025
H	-4.255630	-2.174441	1.631464
H	-4.493071	-1.971487	-0.097136
H	-5.190386	0.415752	0.271517
H	-4.862527	0.248512	1.997309
H	-6.155191	-0.676515	1.247699
C	-2.523495	-0.134992	-0.535428
H	-2.440445	-0.500711	1.612406
O	-2.431295	-0.627913	-1.648738
N	-2.489135	1.179307	-0.285298
H	1.348026	4.953916	-0.284406
C	1.004090	4.059073	-0.787370
C	-0.341517	3.717979	-0.746612
H	-1.039892	4.351163	-0.211320
C	-0.804729	2.574635	-1.389275
C	0.104162	1.775268	-2.080118
H	-0.240128	0.885529	-2.592776
C	1.448826	2.113431	-2.121299
H	2.143632	1.488651	-2.667788
C	1.902694	3.255874	-1.474055
H	2.951823	3.520072	-1.509546
H	1.847089	-4.384750	-0.178820
C	-2.260058	2.190115	-1.299949
H	-2.494390	1.488727	0.675278
H	-2.863019	3.061631	-1.046038
H	-2.624094	1.814015	-2.254808

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	1.080148
C2	C3	1.392939
C2	C10	1.389661
C3	C4	1.499259
C3	C5	1.382995
C4	F13	1.337747
C4	F14	1.340362
C4	F12	1.335557
C5	F6	1.340029
C5	C7	1.380343
C7	H38	1.082056
C7	C8	1.380323
C8	C10	1.394031
C8	H9	1.082494
C10	O11	1.349106
O11	C15	1.413377
C15	C16	1.525344
C15	H24	1.097857
C15	C23	1.532227
C16	C17	1.520385
C16	H18	1.092232
C16	H19	1.092545
C17	H20	1.089992
C17	H21	1.091568
C17	H22	1.089688
C23	N26	1.338330
C23	O25	1.221037
N26	H40	1.009195
N26	C39	1.450423
H27	C28	1.082594
C28	C29	1.388764
C28	C36	1.387139
C29	C31	1.390977
C29	H30	1.084060
C31	C39	1.507918
C31	C32	1.393677
C32	C34	1.387145
C32	H33	1.083046
C34	H35	1.082477
C34	C36	1.389279
C36	H37	1.082466
C39	H41	1.089758
C39	H42	1.088912

Solvation input


CPCM Dielectric	-0.03633679Eh
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	-1300.92852383	Eh
Nuclear Repulsion	2344.00418051	Eh
Electronic Energy	-3644.93270434	Eh
One Electron Energy	-6444.62160725	Eh
Two Electron Energy	2799.68890291	Eh
Potential Energy	-2596.71201314	Eh
Kinetic Energy	1295.78348931	Eh
Virial Ratio	2.00397060
Dispersion correction	-0.022637287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.24782	36.43018	-1.81765
y	8.94757	-7.95589	0.99168
z	-6.63832	8.03015	1.39183
μ [Debye]			6.34150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92852383	Eh
Final Single Point Energy	-1300.95116112
CPCM Dielectric	-0.03633679	Eh
Nuclear Repulsion	2344.00418051	Eh
Dispersion correction	-0.022637287	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License