beflubutamid_CONF22_gas

Title:	beflubutamid_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358313
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_CONF22_gas
H	-0.355240	-1.648275	1.169694
C	0.100512	-1.432262	0.214472
C	1.480606	-1.264367	0.157119
C	2.310909	-1.358916	1.403799
C	2.074031	-0.968417	-1.056372
F	3.392078	-0.763535	-1.122436
C	1.323695	-0.860672	-2.210107
C	-0.044864	-1.028216	-2.148838
H	-0.643815	-0.934024	-3.044900
C	-0.668169	-1.300801	-0.934725
O	-2.017906	-1.408728	-0.967543
F	3.305101	-2.237685	1.278061
F	1.580120	-1.732004	2.456157
F	2.860902	-0.176582	1.712837
C	-2.733471	-1.378065	0.254053
C	-4.205326	-1.599881	-0.064383
C	-4.484307	-2.956219	-0.695349
H	-4.564028	-0.797278	-0.714250
H	-4.755019	-1.505794	0.874591
H	-4.147915	-3.769472	-0.050653
H	-3.987659	-3.065310	-1.657940
H	-5.553604	-3.088547	-0.857202
C	-2.529674	-0.054384	1.002732
H	-2.398947	-2.179269	0.924254
O	-2.500052	-0.027799	2.214575
N	-2.433398	1.029015	0.204492
H	2.567928	2.004119	0.096170
C	1.646532	2.476854	-0.215161
C	0.457746	2.152148	0.416161
H	0.454830	1.428098	1.221614
C	-0.736611	2.755142	0.030263
C	-0.715839	3.693278	-0.993601
H	-1.638351	4.173436	-1.299370
C	0.474366	4.022622	-1.628574
H	0.476098	4.756311	-2.423994
C	1.656280	3.412204	-1.241913
H	2.585809	3.665472	-1.734457
H	1.811957	-0.630955	-3.147111
C	-2.035160	2.340525	0.671463
H	-2.407452	0.880832	-0.791267
H	-1.944518	2.290085	1.755818
H	-2.819195	3.068687	0.448482

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	1.080195
C2	C3	1.391452
C2	C10	1.388815
C3	C5	1.382859
C3	C4	1.500851
C4	F12	1.332840
C4	F13	1.334430
C4	F14	1.340116
C5	F6	1.335511
C5	C7	1.380477
C7	H38	1.081271
C7	C8	1.380137
C8	H9	1.081916
C8	C10	1.391719
C10	O11	1.354443
O11	C15	1.416076
C15	C16	1.522157
C15	H24	1.096815
C15	C23	1.534335
C16	H18	1.093236
C16	H19	1.092102
C16	C17	1.521710
C17	H21	1.088642
C17	H22	1.089543
C17	H20	1.090950
C23	O25	1.212496
C23	N26	1.349151
N26	H40	1.007059
N26	C39	1.448003
H27	C28	1.081377
C28	C29	1.384635
C28	C36	1.388954
C29	H30	1.083057
C29	C31	1.392483
C31	C32	1.388823
C31	C39	1.506411
C32	H33	1.084009
C32	C34	1.388613
C34	C36	1.385293
C34	H35	1.082125
C36	H37	1.082021
C39	H42	1.093001
C39	H41	1.089305

Total SCF energy

	Value	Units
Total Energy	-1300.90519642	Eh
Nuclear Repulsion	2371.58266276	Eh
Electronic Energy	-3672.48785918	Eh
One Electron Energy	-6498.43187226	Eh
Two Electron Energy	2825.94401309	Eh
Potential Energy	-2596.75018406	Eh
Kinetic Energy	1295.84498765	Eh
Virial Ratio	2.00390495
Dispersion correction	-0.024493631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.96397	34.90164	-1.06233
y	9.49138	-9.16047	0.33091
z	-13.03161	11.25054	-1.78108
μ [Debye]			5.33795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90519642	Eh
Final Single Point Energy	-1300.92969005
Nuclear Repulsion	2371.58266276	Eh
Dispersion correction	-0.024493631	Eh

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