beflubutamid_CONF41_gas

Title:	beflubutamid_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358302
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_CONF41_gas
H	1.307988	-1.950553	-1.272257
C	1.215414	-1.937136	-0.194969
C	2.285356	-2.290605	0.609316
C	3.613017	-2.655674	0.010158
C	2.119322	-2.268369	1.988774
F	3.134210	-2.604781	2.787137
C	0.921611	-1.895912	2.553127
C	-0.144294	-1.529251	1.744423
H	-1.065342	-1.223829	2.220693
C	-0.001161	-1.551977	0.362466
O	-0.965588	-1.209587	-0.521888
F	4.039063	-3.849076	0.424663
F	4.550476	-1.760860	0.333634
F	3.555618	-2.696734	-1.324368
C	-2.237723	-0.820259	-0.042556
C	-3.216687	-0.870820	-1.211898
C	-2.896438	0.075242	-2.361568
H	-4.206580	-0.650022	-0.808614
H	-3.252418	-1.901398	-1.572501
H	-1.907450	-0.112271	-2.778524
H	-2.945594	1.122654	-2.062397
H	-3.617090	-0.061586	-3.167025
C	-2.241297	0.573448	0.590004
H	-2.590799	-1.519914	0.724123
O	-3.149666	0.892964	1.330586
N	-1.218579	1.378039	0.245329
H	-4.573689	4.719889	-1.808846
C	-3.507033	4.633032	-1.648100
C	-3.028055	3.814743	-0.637965
H	-3.718503	3.262890	-0.011623
C	-1.657569	3.697527	-0.416583
C	-0.782086	4.417320	-1.219719
H	0.286280	4.339850	-1.052311
C	-1.260110	5.238459	-2.231845
H	-0.565873	5.793547	-2.849074
C	-2.624363	5.345694	-2.449140
H	-3.000584	5.984564	-3.237173
H	0.820505	-1.881362	3.629662
C	-1.138186	2.766508	0.648478
H	-0.576237	1.063298	-0.462468
H	-0.096708	2.998004	0.879460
H	-1.704830	2.878373	1.571706

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	1.081341
C2	C3	1.384410
C2	C10	1.392529
C3	C5	1.389592
C3	C4	1.501649
C4	F13	1.335724
C4	F14	1.336391
C4	F12	1.333243
C5	F6	1.334374
C5	C7	1.375402
C7	H38	1.081370
C7	C8	1.387298
C8	H9	1.080946
C8	C10	1.389535
C10	O11	1.352565
O11	C15	1.414094
C15	C23	1.530544
C15	H24	1.096347
C15	C16	1.525873
C16	H18	1.091457
C16	C17	1.522936
C16	H19	1.092430
C17	H21	1.090409
C17	H20	1.089546
C17	H22	1.089414
C23	O25	1.214778
C23	N26	1.346150
N26	C39	1.448046
N26	H40	1.006301
H27	C28	1.082191
C28	C29	1.385420
C28	C36	1.388762
C29	C31	1.393191
C29	H30	1.083312
C31	C39	1.506954
C31	C32	1.389100
C32	H33	1.084174
C32	C34	1.388227
C34	C36	1.385606
C34	H35	1.082155
C36	H37	1.081986
C39	H41	1.091613
C39	H42	1.089013

Total SCF energy

	Value	Units
Total Energy	-1300.90689924	Eh
Nuclear Repulsion	2210.97354718	Eh
Electronic Energy	-3511.88044642	Eh
One Electron Energy	-6177.00332896	Eh
Two Electron Energy	2665.12288254	Eh
Potential Energy	-2596.74007511	Eh
Kinetic Energy	1295.83317587	Eh
Virial Ratio	2.00391541
Dispersion correction	-0.020833588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.70994	43.00538	-0.70455
y	31.31779	-30.69415	0.62363
z	-13.33846	12.69498	-0.64348
μ [Debye]			2.89740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90689924	Eh
Final Single Point Energy	-1300.92773283
Nuclear Repulsion	2210.97354718	Eh
Dispersion correction	-0.020833588	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License