beflubutamid_CONF21_gas

Title:	beflubutamid_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358314
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_CONF21_gas
H	-0.220581	-0.869794	1.381751
C	0.190646	-1.155833	0.424767
C	1.565462	-1.050788	0.231665
C	2.468602	-0.654216	1.365506
C	2.099383	-1.389787	-0.998662
F	3.414490	-1.297352	-1.208043
C	1.294857	-1.838944	-2.026873
C	-0.064686	-1.961945	-1.824189
H	-0.701576	-2.328413	-2.618538
C	-0.627342	-1.622378	-0.597105
O	-1.968622	-1.792517	-0.498196
F	3.305119	0.332068	1.039539
F	3.221224	-1.687777	1.757617
F	1.773533	-0.249839	2.431467
C	-2.651849	-1.296995	0.636980
C	-4.068927	-1.861621	0.619860
C	-4.901471	-1.509756	-0.604872
H	-4.564151	-1.505557	1.525605
H	-3.993551	-2.947267	0.717447
H	-5.067086	-0.436519	-0.692685
H	-5.879584	-1.985095	-0.538933
H	-4.434377	-1.859161	-1.525334
C	-2.640243	0.235081	0.682056
H	-2.171841	-1.639002	1.560846
O	-2.673658	0.818118	1.744694
N	-2.626849	0.843160	-0.524047
H	1.800183	2.145224	-2.891414
C	1.276511	2.310296	-1.958903
C	-0.106633	2.228285	-1.918533
H	-0.654933	2.002595	-2.826826
C	-0.796118	2.435214	-0.728475
C	-0.075964	2.730712	0.423989
H	-0.601961	2.880940	1.358418
C	1.307342	2.818048	0.384962
H	1.855847	3.050249	1.288043
C	1.987002	2.604933	-0.805088
H	3.066196	2.669727	-0.834536
H	1.738828	-2.099661	-2.977907
C	-2.290030	2.245705	-0.675348
H	-2.494949	0.259845	-1.333544
H	-2.729206	2.796966	0.154269
H	-2.760506	2.609966	-1.590186

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	1.080159
C2	C3	1.392279
C2	C10	1.389601
C3	C4	1.502840
C3	C5	1.383364
C4	F14	1.335258
C4	F13	1.337325
C4	F12	1.333706
C5	F6	1.334875
C5	C7	1.380660
C7	H38	1.081457
C7	C8	1.380061
C8	C10	1.391985
C8	H9	1.082090
C10	O11	1.355641
O11	C15	1.414555
C15	C23	1.532783
C15	H24	1.095858
C15	C16	1.525518
C16	H19	1.092626
C16	H18	1.091972
C16	C17	1.522139
C17	H22	1.089730
C17	H21	1.089495
C17	H20	1.089485
C23	N26	1.350786
C23	O25	1.212538
N26	C39	1.450335
N26	H40	1.006449
H27	C28	1.082154
C28	C36	1.386686
C28	C29	1.386161
C29	C31	1.390844
C29	H30	1.084696
C31	C39	1.506821
C31	C32	1.390724
C32	H33	1.082774
C32	C34	1.386610
C34	C36	1.386930
C34	H35	1.081818
C36	H37	1.081538
C39	H41	1.088590
C39	H42	1.091312

Total SCF energy

	Value	Units
Total Energy	-1300.90354287	Eh
Nuclear Repulsion	2406.97398622	Eh
Electronic Energy	-3707.87752909	Eh
One Electron Energy	-6569.58067321	Eh
Two Electron Energy	2861.70314412	Eh
Potential Energy	-2596.74262482	Eh
Kinetic Energy	1295.83908195	Eh
Virial Ratio	2.00390825
Dispersion correction	-0.025775531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.41000	36.41358	-0.99642
y	5.84032	-6.26627	-0.42596
z	-12.61853	11.09339	-1.52515
μ [Debye]			4.75552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90354287	Eh
Final Single Point Energy	-1300.9293184
Nuclear Repulsion	2406.97398622	Eh
Dispersion correction	-0.025775531	Eh

Report data

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