beflubutamid_CONF54_gas

Title:	beflubutamid_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358295
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_CONF54_gas
H	0.277194	-1.057642	1.239009
C	0.694881	-1.602464	0.404850
C	1.967794	-2.149354	0.536312
C	2.757826	-1.958797	1.798674
C	2.515765	-2.849008	-0.523955
F	3.737327	-3.374766	-0.414661
C	1.819501	-3.014741	-1.704607
C	0.558399	-2.467013	-1.832908
H	0.002784	-2.590211	-2.752926
C	-0.010970	-1.753258	-0.782162
O	-1.236665	-1.229779	-1.016907
F	2.053209	-1.302184	2.723094
F	3.868279	-1.250857	1.575451
F	3.126609	-3.124302	2.332303
C	-2.005135	-0.734233	0.062128
C	-3.451520	-0.637958	-0.409314
C	-4.053067	-1.986718	-0.773144
H	-3.509265	0.047863	-1.259235
H	-4.025756	-0.180717	0.397997
H	-5.096670	-1.872639	-1.064590
H	-4.023702	-2.673436	0.073935
H	-3.528489	-2.455881	-1.603604
C	-1.537252	0.631463	0.568829
H	-1.954923	-1.422338	0.915878
O	-1.854176	0.994948	1.683401
N	-0.811260	1.363779	-0.295793
H	-4.283979	5.118800	-0.294669
C	-3.276534	4.974640	-0.662323
C	-2.484091	3.977079	-0.120147
H	-2.870343	3.350421	0.674435
C	-1.182223	3.784125	-0.578019
C	-0.693665	4.609864	-1.581770
H	0.319646	4.474809	-1.942190
C	-1.485826	5.612639	-2.125146
H	-1.089161	6.249688	-2.904684
C	-2.780193	5.795109	-1.667452
H	-3.400160	6.576252	-2.087116
H	2.266438	-3.571905	-2.516496
C	-0.325520	2.692212	0.009625
H	-0.675985	1.014635	-1.229663
H	0.698628	2.778473	-0.358682
H	-0.282538	2.785306	1.094514

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	1.080331
C2	C3	1.391646
C2	C10	1.389231
C3	C5	1.383457
C3	C4	1.501340
C4	F14	1.333853
C4	F12	1.334982
C4	F13	1.335707
C5	F6	1.334384
C5	C7	1.380648
C7	C8	1.380886
C7	H38	1.081364
C8	C10	1.392011
C8	H9	1.081813
C10	O11	1.353316
O11	C15	1.414365
C15	C23	1.529963
C15	C16	1.524321
C15	H24	1.097679
C16	H19	1.091131
C16	H18	1.093641
C16	C17	1.520981
C17	H22	1.088559
C17	H20	1.089524
C17	H21	1.090865
C23	N26	1.345705
C23	O25	1.214427
N26	C39	1.447051
N26	H40	1.006138
H27	C28	1.082080
C28	C36	1.389175
C28	C29	1.384575
C29	C31	1.393463
C29	H30	1.083167
C31	C39	1.507163
C31	C32	1.388542
C32	H33	1.083947
C32	C34	1.388645
C34	C36	1.384978
C34	H35	1.082060
C36	H37	1.081971
C39	H42	1.089724
C39	H41	1.091774

Total SCF energy

	Value	Units
Total Energy	-1300.90709551	Eh
Nuclear Repulsion	2217.38504859	Eh
Electronic Energy	-3518.29214410	Eh
One Electron Energy	-6189.97609785	Eh
Two Electron Energy	2671.68395376	Eh
Potential Energy	-2596.74550614	Eh
Kinetic Energy	1295.83841063	Eh
Virial Ratio	2.00391151
Dispersion correction	-0.019663678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.96732	40.12679	-0.84053
y	23.40933	-23.21112	0.19821
z	-18.46590	16.65112	-1.81477
μ [Debye]			5.10843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90709551	Eh
Final Single Point Energy	-1300.92675919
Nuclear Repulsion	2217.38504859	Eh
Dispersion correction	-0.019663678	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License