beflubutamid_CONF1_gas

Title:	beflubutamid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358325
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_CONF1_gas
H	0.511631	-2.386872	-1.352716
C	0.626397	-1.743921	-0.490883
C	1.883397	-1.329713	-0.081745
C	3.116119	-1.763161	-0.817978
C	1.984061	-0.501475	1.027378
F	3.182326	-0.067599	1.428004
C	0.865559	-0.102916	1.719946
C	-0.390173	-0.522896	1.312092
H	-1.246154	-0.178921	1.874126
C	-0.514433	-1.341069	0.195572
O	-1.690337	-1.792016	-0.307876
F	2.815346	-2.495051	-1.895486
F	3.915780	-2.506342	-0.049351
F	3.830599	-0.716318	-1.242856
C	-2.901810	-1.304790	0.239276
C	-4.034357	-2.065832	-0.439806
C	-5.404766	-1.724746	0.127495
H	-3.838145	-3.133027	-0.313628
H	-4.012454	-1.869753	-1.514947
H	-5.677320	-0.684189	-0.041538
H	-5.447278	-1.902915	1.202260
H	-6.168657	-2.344936	-0.339485
C	-3.032536	0.209897	0.045587
H	-2.945194	-1.493433	1.318931
O	-3.535638	0.911508	0.897541
N	-2.571263	0.669324	-1.138986
H	2.371781	2.088446	-1.160559
C	1.445549	2.385004	-0.685983
C	0.234680	2.097935	-1.293869
H	0.228856	1.586931	-2.250569
C	-0.968480	2.459555	-0.693888
C	-0.936864	3.113870	0.531450
H	-1.866653	3.385009	1.015322
C	0.275376	3.414691	1.137658
H	0.286056	3.933156	2.087728
C	1.467852	3.049529	0.532714
H	2.413052	3.278737	1.006891
H	0.969255	0.553279	2.572227
C	-2.278475	2.076624	-1.336014
H	-2.062498	0.020116	-1.716250
H	-3.100053	2.663625	-0.929035
H	-2.252074	2.264982	-2.410465

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	1.081348
C2	C10	1.391044
C2	C3	1.385284
C3	C5	1.387900
C3	C4	1.499840
C4	F12	1.336844
C4	F14	1.336744
C4	F13	1.335127
C5	F6	1.335885
C5	C7	1.374608
C7	C8	1.385493
C7	H38	1.080614
C8	C10	1.389771
C8	H9	1.080234
C10	O11	1.356305
O11	C15	1.415779
C15	H24	1.096870
C15	C16	1.524139
C15	C23	1.532606
C16	H19	1.093094
C16	H18	1.092394
C16	C17	1.521904
C17	H20	1.088860
C17	H21	1.090262
C17	H22	1.089144
C23	O25	1.212928
C23	N26	1.351688
N26	C39	1.450875
N26	H40	1.006751
H27	C28	1.082162
C28	C36	1.388277
C28	C29	1.384968
C29	H30	1.084635
C29	C31	1.392243
C31	C32	1.389453
C31	C39	1.508327
C32	H33	1.082662
C32	C34	1.388347
C34	C36	1.386109
C34	H35	1.082383
C36	H37	1.082027
C39	H42	1.091156
C39	H41	1.088665

Total SCF energy

	Value	Units
Total Energy	-1300.90467349	Eh
Nuclear Repulsion	2371.05270145	Eh
Electronic Energy	-3671.95737494	Eh
One Electron Energy	-6497.53132101	Eh
Two Electron Energy	2825.57394607	Eh
Potential Energy	-2596.75321785	Eh
Kinetic Energy	1295.84854436	Eh
Virial Ratio	2.00390179
Dispersion correction	-0.025790276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.91953	41.96251	-0.95702
y	11.87420	-11.87595	-0.00175
z	1.72651	-2.13880	-0.41229
μ [Debye]			2.64870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90467349	Eh
Final Single Point Energy	-1300.93046377
Nuclear Repulsion	2371.05270145	Eh
Dispersion correction	-0.025790276	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License