beflubutamid_CONF37_gas

Title:	beflubutamid_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358306
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_CONF37_gas
H	1.514357	-2.192410	-1.139269
C	1.409461	-2.073522	-0.069790
C	2.412156	-2.491248	0.788118
C	3.671892	-3.112588	0.257337
C	2.228164	-2.333488	2.156467
F	3.169309	-2.750732	3.006236
C	1.086324	-1.752538	2.656247
C	0.084736	-1.329541	1.793131
H	-0.796911	-0.871408	2.219455
C	0.240209	-1.500213	0.422965
O	-0.676643	-1.154367	-0.510231
F	3.671881	-3.155945	-1.078538
F	3.824463	-4.365037	0.692719
F	4.754845	-2.424220	0.625398
C	-1.937337	-0.670258	-0.089430
C	-2.861832	-0.734631	-1.302666
C	-4.280981	-0.267282	-1.012285
H	-2.876758	-1.771193	-1.646565
H	-2.435529	-0.142794	-2.116984
H	-4.330244	0.798577	-0.796290
H	-4.712600	-0.795725	-0.162149
H	-4.917582	-0.454635	-1.875838
C	-1.857954	0.755356	0.459341
H	-2.351599	-1.299801	0.707304
O	-2.581681	1.109906	1.369015
N	-0.980256	1.557033	-0.172379
H	-1.614258	5.746750	-3.570001
C	-2.041001	5.223783	-2.724166
C	-1.221612	4.482747	-1.883452
H	-0.156336	4.436650	-2.079726
C	-1.750373	3.809006	-0.789554
C	-3.119953	3.889952	-0.545595
H	-3.540185	3.376403	0.310181
C	-3.939725	4.626192	-1.385366
H	-5.001171	4.684985	-1.182641
C	-3.402664	5.294349	-2.477729
H	-4.043855	5.872393	-3.130105
H	0.973302	-1.628122	3.724492
C	-0.867238	2.974290	0.103176
H	-0.471562	1.187138	-0.958137
H	0.178026	3.261957	-0.021754
H	-1.118993	3.133126	1.151042

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	1.081167
C2	C3	1.384160
C2	C10	1.392351
C3	C5	1.389648
C3	C4	1.501575
C4	F13	1.334715
C4	F12	1.336578
C4	F14	1.334956
C5	C7	1.375166
C5	F6	1.334898
C7	H38	1.081388
C7	C8	1.388191
C8	C10	1.389480
C8	H9	1.081175
C10	O11	1.353175
O11	C15	1.414491
C15	C23	1.529649
C15	H24	1.096687
C15	C16	1.526688
C16	H18	1.092223
C16	H19	1.093215
C16	C17	1.522078
C17	H20	1.088640
C17	H22	1.089076
C17	H21	1.090082
C23	O25	1.215316
C23	N26	1.346146
N26	H40	1.006483
N26	C39	1.448213
H27	C28	1.082146
C28	C29	1.388284
C28	C36	1.385582
C29	C31	1.389290
C29	H30	1.084187
C31	C32	1.393491
C31	C39	1.507861
C32	C34	1.385385
C32	H33	1.082904
C34	H35	1.082230
C34	C36	1.388569
C36	H37	1.082061
C39	H42	1.089327
C39	H41	1.091300

Total SCF energy

	Value	Units
Total Energy	-1300.90665983	Eh
Nuclear Repulsion	2185.15338440	Eh
Electronic Energy	-3486.06004423	Eh
One Electron Energy	-6125.50645404	Eh
Two Electron Energy	2639.44640981	Eh
Potential Energy	-2596.73301096	Eh
Kinetic Energy	1295.82635113	Eh
Virial Ratio	2.00392052
Dispersion correction	-0.020086370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.73775	46.81566	-0.92209
y	34.32382	-33.51032	0.81350
z	-13.55126	12.65119	-0.90007
μ [Debye]			3.87335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90665983	Eh
Final Single Point Energy	-1300.9267462
Nuclear Repulsion	2185.1533844	Eh
Dispersion correction	-0.020086370	Eh

Report data

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