beflubutamid_CONF31_gas

Title:	beflubutamid_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358312
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_CONF31_gas
H	0.669776	-1.457910	-1.535173
C	0.669160	-1.431495	-0.454303
C	1.855982	-1.309521	0.248363
C	3.172423	-1.192319	-0.463909
C	1.810582	-1.275703	1.636790
F	2.943095	-1.170832	2.334596
C	0.612735	-1.342708	2.309252
C	-0.575699	-1.458338	1.601604
H	-1.500080	-1.494914	2.160410
C	-0.550768	-1.510231	0.212822
O	-1.646420	-1.627372	-0.573418
F	4.006839	-2.178532	-0.136015
F	3.786391	-0.040912	-0.166305
F	3.021133	-1.224932	-1.789654
C	-2.922987	-1.410250	0.001225
C	-3.956729	-1.710473	-1.078324
C	-5.388995	-1.593000	-0.576232
H	-3.774216	-2.725049	-1.439771
H	-3.801239	-1.044569	-1.931276
H	-5.642414	-0.577074	-0.277484
H	-5.564799	-2.238971	0.284287
H	-6.086050	-1.889820	-1.358638
C	-3.059471	0.019940	0.537216
H	-3.094042	-2.086959	0.846845
O	-3.654917	0.249825	1.568767
N	-2.490910	0.960711	-0.241945
H	2.279000	2.195172	0.039948
C	1.382996	2.719364	-0.263184
C	0.143087	2.240468	0.125546
H	0.082928	1.348020	0.737538
C	-1.023945	2.892359	-0.268309
C	-0.921579	4.036056	-1.049604
H	-1.821346	4.549330	-1.367957
C	0.320413	4.524816	-1.431618
H	0.383038	5.416193	-2.041905
C	1.474881	3.864834	-1.042760
H	2.443837	4.237327	-1.347630
H	0.602708	-1.303289	3.389897
C	-2.371465	2.352149	0.133244
H	-2.012094	0.670559	-1.079233
H	-2.515263	2.420417	1.212811
H	-3.166140	2.947634	-0.326053

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	1.081193
C2	C10	1.392652
C2	C3	1.384617
C3	C5	1.389581
C3	C4	1.501361
C4	F14	1.334748
C4	F12	1.332809
C4	F13	1.338381
C5	F6	1.334360
C5	C7	1.375330
C7	C8	1.387988
C7	H38	1.081410
C8	C10	1.389975
C8	H9	1.080779
C10	O11	1.353643
O11	C15	1.416679
C15	H24	1.096480
C15	C16	1.524527
C15	C23	1.533414
C16	H19	1.093221
C16	H18	1.092392
C16	C17	1.522262
C17	H20	1.088842
C17	H22	1.089104
C17	H21	1.090265
C23	N26	1.347369
C23	O25	1.213054
N26	C39	1.446075
N26	H40	1.007226
H27	C28	1.081429
C28	C29	1.384856
C28	C36	1.388626
C29	H30	1.083797
C29	C31	1.393574
C31	C32	1.388864
C31	C39	1.506281
C32	H33	1.083688
C32	C34	1.388296
C34	C36	1.385490
C34	H35	1.082093
C36	H37	1.081930
C39	H41	1.091239
C39	H42	1.094104

Total SCF energy

	Value	Units
Total Energy	-1300.90576620	Eh
Nuclear Repulsion	2310.10709551	Eh
Electronic Energy	-3611.01286171	Eh
One Electron Energy	-6375.20908700	Eh
Two Electron Energy	2764.19622529	Eh
Potential Energy	-2596.73585137	Eh
Kinetic Energy	1295.83008517	Eh
Virial Ratio	2.00391693
Dispersion correction	-0.022870166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.23532	42.32557	-0.90975
y	12.19395	-12.08991	0.10404
z	-4.52117	3.78299	-0.73818
μ [Debye]			2.98959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.9057662	Eh
Final Single Point Energy	-1300.92863637
Nuclear Repulsion	2310.10709551	Eh
Dispersion correction	-0.022870166	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License