beflubutamid_CONF115_water

Title:	beflubutamid_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358233
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_CONF115_water
H	-0.104596	-0.024027	0.978576
C	0.199661	-1.058857	0.915615
C	1.557051	-1.356071	0.837324
C	2.580284	-0.263129	0.805516
C	1.957530	-2.677458	0.758028
F	3.262170	-2.968623	0.657653
C	1.039319	-3.706474	0.770502
C	-0.307143	-3.408724	0.846862
H	-1.035048	-4.209464	0.849834
C	-0.737121	-2.085582	0.911371
O	-2.075717	-1.905415	0.979652
F	2.038629	0.938419	1.010667
F	3.208473	-0.212381	-0.377674
F	3.525640	-0.425646	1.738535
C	-2.621773	-0.606413	0.907963
C	-4.118336	-0.723426	1.182540
C	-4.898654	-1.515874	0.144975
H	-4.520877	0.288061	1.260408
H	-4.238885	-1.171570	2.171061
H	-5.936910	-1.615697	0.459941
H	-4.503086	-2.522064	0.010751
H	-4.905262	-1.023151	-0.827992
C	-2.356051	-0.005387	-0.475519
H	-2.181969	0.037952	1.679165
O	-2.029434	-0.709106	-1.423299
N	-2.545012	1.315517	-0.544515
H	0.528237	5.742920	-0.805703
C	0.457685	4.706059	-1.107736
C	-0.788652	4.105804	-1.232727
H	-1.684814	4.679179	-1.026897
C	-0.899816	2.775021	-1.622003
C	0.261067	2.049057	-1.882926
H	0.191230	1.011684	-2.187600
C	1.506876	2.646983	-1.760282
H	2.401221	2.075807	-1.971210
C	1.608266	3.977274	-1.371905
H	2.580456	4.443193	-1.277562
H	1.373788	-4.733216	0.713281
C	-2.254316	2.121548	-1.715033
H	-2.736624	1.813756	0.312903
H	-3.030000	2.881207	-1.806291
H	-2.322420	1.489050	-2.597900

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	1.080467
C2	C10	1.389871
C2	C3	1.391752
C3	C4	1.497511
C3	C5	1.383017
C4	F14	1.338146
C4	F13	1.340573
C4	F12	1.333865
C5	F6	1.340499
C5	C7	1.379181
C7	H38	1.081362
C7	C8	1.381103
C8	C10	1.392748
C8	H9	1.082146
C10	O11	1.352391
O11	C15	1.410930
C15	C23	1.531621
C15	C16	1.526036
C15	H24	1.096990
C16	H19	1.092034
C16	C17	1.520990
C16	H18	1.091425
C17	H21	1.089453
C17	H22	1.090635
C17	H20	1.089561
C23	N26	1.336134
C23	O25	1.224821
N26	H40	1.010011
N26	C39	1.450621
H27	C28	1.082258
C28	C36	1.387353
C28	C29	1.388987
C29	H30	1.083619
C29	C31	1.390998
C31	C39	1.506769
C31	C32	1.393827
C32	C34	1.387298
C32	H33	1.083442
C34	C36	1.389529
C34	H35	1.081936
C36	H37	1.082190
C39	H41	1.089539
C39	H42	1.088185

Solvation input


CPCM Dielectric	-0.04435196Eh
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	-1300.91917374	Eh
Nuclear Repulsion	2318.61504907	Eh
Electronic Energy	-3619.53422281	Eh
One Electron Energy	-6394.11599065	Eh
Two Electron Energy	2774.58176784	Eh
Potential Energy	-2596.71922493	Eh
Kinetic Energy	1295.80005120	Eh
Virial Ratio	2.00395055
Dispersion correction	-0.021947486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.59537	37.26229	-2.33308
y	11.21446	-9.56594	1.64852
z	-6.68686	8.10051	1.41365
μ [Debye]			8.10164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91917374	Eh
Final Single Point Energy	-1300.94112122
CPCM Dielectric	-0.04435196	Eh
Nuclear Repulsion	2318.61504907	Eh
Dispersion correction	-0.021947486	Eh

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