beflubutamid_CONF55_gas

Title:	beflubutamid_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358294
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_CONF55_gas
H	0.389132	-1.115800	1.481440
C	0.677146	-1.678799	0.605360
C	1.930316	-2.285489	0.584755
C	2.858413	-2.173615	1.761690
C	2.318282	-2.993253	-0.539199
F	3.523041	-3.565375	-0.585459
C	1.478481	-3.120315	-1.628416
C	0.232887	-2.526231	-1.600034
H	-0.436161	-2.623864	-2.444717
C	-0.174235	-1.795441	-0.486860
O	-1.404772	-1.238121	-0.567402
F	3.980696	-1.524469	1.442421
F	3.210812	-3.374176	2.226184
F	2.291684	-1.511872	2.773864
C	-1.932058	-0.546860	0.547041
C	-3.429362	-0.373003	0.320378
C	-4.179774	-1.693363	0.233040
H	-3.593808	0.221348	-0.582834
H	-3.813722	0.217829	1.153872
H	-3.861278	-2.286921	-0.622262
H	-5.250279	-1.517024	0.132708
H	-4.029563	-2.292721	1.132141
C	-1.285683	0.823781	0.763236
H	-1.783286	-1.124474	1.467558
O	-1.310589	1.334802	1.864125
N	-0.765287	1.397645	-0.338753
H	-1.347199	5.799933	-3.681887
C	-1.642176	5.297596	-2.769906
C	-0.781014	4.385681	-2.173283
H	0.183293	4.184997	-2.625922
C	-1.139614	3.733088	-1.001069
C	-2.380951	4.007018	-0.430450
H	-2.665428	3.516073	0.492618
C	-3.242512	4.913626	-1.024655
H	-4.202239	5.121299	-0.569702
C	-2.875814	5.561095	-2.197904
H	-3.549368	6.270285	-2.660659
H	1.802698	-3.686480	-2.490917
C	-0.213505	2.734343	-0.354362
H	-0.862998	0.922748	-1.220762
H	0.744643	2.715562	-0.878224
H	-0.007355	3.015506	0.677843

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	1.080480
C2	C10	1.389748
C2	C3	1.392456
C3	C5	1.383734
C3	C4	1.503016
C4	F13	1.334648
C4	F14	1.335508
C4	F12	1.335231
C5	C7	1.381233
C5	F6	1.334507
C7	H38	1.081465
C7	C8	1.380306
C8	H9	1.081964
C8	C10	1.392465
C10	O11	1.353260
O11	C15	1.413455
C15	C23	1.530751
C15	C16	1.524310
C15	H24	1.096869
C16	H19	1.091571
C16	H18	1.093658
C16	C17	1.521216
C17	H20	1.088711
C17	H21	1.089561
C17	H22	1.090952
C23	O25	1.213968
C23	N26	1.347038
N26	H40	1.006486
N26	C39	1.446191
H27	C28	1.082157
C28	C36	1.385092
C28	C29	1.388938
C29	H30	1.083995
C29	C31	1.388725
C31	C32	1.393399
C31	C39	1.507780
C32	H33	1.083517
C32	C34	1.384668
C34	C36	1.389315
C34	H35	1.082214
C36	H37	1.082020
C39	H41	1.092168
C39	H42	1.089494

Total SCF energy

	Value	Units
Total Energy	-1300.90724205	Eh
Nuclear Repulsion	2213.36719920	Eh
Electronic Energy	-3514.27444125	Eh
One Electron Energy	-6181.91879083	Eh
Two Electron Energy	2667.64434958	Eh
Potential Energy	-2596.72561176	Eh
Kinetic Energy	1295.81836971	Eh
Virial Ratio	2.00392715
Dispersion correction	-0.019649106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.20466	41.00242	-1.20224
y	25.64111	-25.46241	0.17870
z	-16.06315	14.30468	-1.75847
μ [Debye]			5.43348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90724205	Eh
Final Single Point Energy	-1300.92689115
Nuclear Repulsion	2213.3671992	Eh
Dispersion correction	-0.019649106	Eh

Report data

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