beflubutamid_CONF49_gas

Title:	beflubutamid_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358297
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_CONF49_gas
H	0.483847	-1.100512	1.480461
C	0.785270	-1.695109	0.630620
C	2.064016	-2.244394	0.622192
C	2.999447	-2.018726	1.776565
C	2.468071	-2.993502	-0.469112
F	3.695496	-3.515815	-0.504676
C	1.620216	-3.214318	-1.537078
C	0.349582	-2.674947	-1.520513
H	-0.326207	-2.846541	-2.347834
C	-0.075284	-1.907125	-0.439485
O	-1.330568	-1.410915	-0.525557
F	2.400696	-1.356909	2.770938
F	4.066422	-1.303112	1.412696
F	3.444790	-3.169716	2.283097
C	-1.885666	-0.719200	0.575768
C	-3.399238	-0.673875	0.387243
C	-3.870160	0.059139	-0.861260
H	-3.817869	-0.202860	1.278311
H	-3.766059	-1.702858	0.379327
H	-3.469224	-0.387958	-1.770366
H	-3.594012	1.114165	-0.850029
H	-4.956391	0.013584	-0.931987
C	-1.333284	0.698075	0.740134
H	-1.677272	-1.253657	1.510267
O	-1.464993	1.270739	1.802957
N	-0.747622	1.233947	-0.347173
H	-2.120593	5.232723	-3.774178
C	-2.203971	4.870011	-2.758044
C	-1.232518	4.021941	-2.243666
H	-0.393816	3.729909	-2.865559
C	-1.318779	3.551509	-0.939371
C	-2.397564	3.945851	-0.150366
H	-2.469364	3.591293	0.870270
C	-3.369341	4.789796	-0.662847
H	-4.199694	5.093245	-0.038736
C	-3.275859	5.253561	-1.968337
H	-4.033524	5.916446	-2.365080
H	1.957585	-3.810579	-2.373926
C	-0.281884	2.604380	-0.391033
H	-0.790252	0.726282	-1.214986
H	0.621734	2.637286	-1.002287
H	0.006014	2.891449	0.619418

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	1.080107
C2	C10	1.389471
C2	C3	1.391753
C3	C5	1.383968
C3	C4	1.502842
C4	F14	1.334048
C4	F12	1.336145
C4	F13	1.335268
C5	C7	1.381365
C5	F6	1.334409
C7	H38	1.081508
C7	C8	1.380473
C8	H9	1.081941
C8	C10	1.392366
C10	O11	1.352542
O11	C15	1.414044
C15	C16	1.525941
C15	H24	1.096522
C15	C23	1.529971
C16	H18	1.091380
C16	H19	1.092441
C16	C17	1.522444
C17	H21	1.090625
C17	H22	1.089484
C17	H20	1.089550
C23	O25	1.214448
C23	N26	1.346252
N26	C39	1.448075
N26	H40	1.006300
H27	C28	1.082146
C28	C29	1.388355
C28	C36	1.385529
C29	H30	1.084184
C29	C31	1.389220
C31	C32	1.393489
C31	C39	1.507607
C32	C34	1.385363
C32	H33	1.082850
C34	H35	1.082165
C34	C36	1.388568
C36	H37	1.082071
C39	H41	1.091439
C39	H42	1.089176

Total SCF energy

	Value	Units
Total Energy	-1300.90674882	Eh
Nuclear Repulsion	2234.00642548	Eh
Electronic Energy	-3534.91317429	Eh
One Electron Energy	-6223.25856693	Eh
Two Electron Energy	2688.34539264	Eh
Potential Energy	-2596.73633890	Eh
Kinetic Energy	1295.82959009	Eh
Virial Ratio	2.00391808
Dispersion correction	-0.020902223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.11948	41.97401	-1.14548
y	27.18556	-27.12368	0.06188
z	-18.23927	16.53031	-1.70896
μ [Debye]			5.23172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90674882	Eh
Final Single Point Energy	-1300.92765104
Nuclear Repulsion	2234.00642548	Eh
Dispersion correction	-0.020902223	Eh

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