beflubutamid_CONF40_gas

Title:	beflubutamid_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358303
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_CONF40_gas
H	1.186979	-2.116665	-1.246633
C	1.196225	-2.001711	-0.171579
C	2.302065	-2.379988	0.569613
C	3.516111	-2.958020	-0.095988
C	2.267250	-2.225304	1.949710
F	3.320039	-2.588607	2.685209
C	1.162482	-1.697576	2.576328
C	0.057320	-1.313446	1.830030
H	-0.791413	-0.894460	2.352191
C	0.070682	-1.467308	0.449013
O	-0.942468	-1.125599	-0.379217
F	3.742136	-4.212031	0.301485
F	4.611691	-2.245115	0.175898
F	3.382718	-2.982728	-1.425639
C	-2.176593	-0.710392	0.172304
C	-3.241906	-0.831745	-0.913616
C	-3.021664	0.049826	-2.135459
H	-4.200813	-0.595466	-0.449187
H	-3.293181	-1.881235	-1.212692
H	-3.059844	1.112130	-1.892217
H	-3.800063	-0.137604	-2.874268
H	-2.065436	-0.153469	-2.616938
C	-2.138603	0.716523	0.720821
H	-2.463754	-1.365475	1.003535
O	-2.995760	1.082698	1.499915
N	-1.137977	1.494561	0.267346
H	-0.852060	5.661904	-3.183186
C	-1.476387	5.154616	-2.459407
C	-0.892696	4.415295	-1.439756
H	0.187645	4.351994	-1.374449
C	-1.677724	3.758372	-0.500766
C	-3.064385	3.857895	-0.591351
H	-3.684251	3.354533	0.140421
C	-3.648736	4.594379	-1.609045
H	-4.726825	4.667309	-1.668345
C	-2.856396	5.243203	-2.546835
H	-3.314727	5.819087	-3.339927
H	1.162631	-1.580979	3.651372
C	-1.045706	2.907770	0.570676
H	-0.545165	1.136500	-0.462730
H	0.008582	3.164959	0.687207
H	-1.525658	3.075238	1.533845

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	1.081222
C2	C3	1.383959
C2	C10	1.391966
C3	C5	1.389175
C3	C4	1.500351
C4	F12	1.334772
C4	F14	1.336554
C4	F13	1.335085
C5	C7	1.375376
C5	F6	1.334658
C7	H38	1.081348
C7	C8	1.387768
C8	C10	1.389626
C8	H9	1.080994
C10	O11	1.352480
O11	C15	1.414085
C15	C23	1.529183
C15	H24	1.096604
C15	C16	1.526054
C16	H18	1.091341
C16	C17	1.522687
C16	H19	1.092476
C17	H20	1.090465
C17	H22	1.089735
C17	H21	1.089437
C23	O25	1.214821
C23	N26	1.346193
N26	C39	1.448338
N26	H40	1.006302
H27	C28	1.082119
C28	C36	1.385610
C28	C29	1.388157
C29	H30	1.084163
C29	C31	1.389071
C31	C39	1.506970
C31	C32	1.393176
C32	H33	1.083096
C32	C34	1.385488
C34	H35	1.082179
C34	C36	1.388606
C36	H37	1.081991
C39	H41	1.091443
C39	H42	1.089079

Total SCF energy

	Value	Units
Total Energy	-1300.90708872	Eh
Nuclear Repulsion	2206.74016632	Eh
Electronic Energy	-3507.64725504	Eh
One Electron Energy	-6168.55290780	Eh
Two Electron Energy	2660.90565276	Eh
Potential Energy	-2596.74642589	Eh
Kinetic Energy	1295.83933717	Eh
Virial Ratio	2.00391079
Dispersion correction	-0.020836830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.78904	43.08390	-0.70514
y	33.41235	-32.70658	0.70577
z	-11.86933	11.24463	-0.62469
μ [Debye]			2.99197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90708872	Eh
Final Single Point Energy	-1300.92792555
Nuclear Repulsion	2206.74016632	Eh
Dispersion correction	-0.020836830	Eh

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