benthiavalicarb_CONF394_gas

Title:	benthiavalicarb_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399460
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF394_gas
S	2.592134	-3.326663	0.122965
F	7.319761	-2.524190	-1.738926
O	-2.321015	-1.034063	0.475127
O	-5.086955	2.322247	0.972013
O	-3.149192	3.438179	1.286496
N	-3.227749	1.455375	0.167338
N	-0.157736	-0.413298	0.571092
N	2.427368	-0.764761	-0.090428
C	-1.285204	1.636705	-1.369875
C	-1.808546	1.279632	0.040608
C	-1.471115	-0.168984	0.391664
C	0.349606	-1.745584	0.783367
C	-1.551767	3.101990	-1.691323
C	-1.870660	0.729914	-2.446280
C	1.756104	-1.797432	0.260866
C	0.288121	-2.162583	2.254247
C	-3.765140	2.493055	0.854232
C	3.973934	-2.477382	-0.475363
C	3.689214	-1.104497	-0.516184
C	-5.840965	3.335656	1.649534
C	5.200073	-2.987275	-0.881540
C	4.660573	-0.216813	-0.972599
C	-7.101239	2.658132	2.150157
C	-6.140428	4.491687	0.711637
C	6.129277	-2.075531	-1.330623
C	5.884086	-0.705586	-1.380759
H	-1.316764	1.941465	0.760558
H	-0.198765	1.491125	-1.357355
H	-0.263611	-2.441968	0.203141
H	-2.620477	3.297693	-1.783012
H	-1.087444	3.371034	-2.640941
H	-1.159614	3.768217	-0.923081
H	-2.957116	0.821671	-2.486300
H	-1.628698	-0.321792	-2.289463
H	-1.484942	1.007513	-3.427657
H	-3.794064	0.630945	0.034181
H	0.523750	0.319271	0.445443
H	0.898649	-1.501969	2.869178
H	0.642769	-3.184321	2.393080
H	-0.741890	-2.115399	2.602219
H	-5.261488	3.702525	2.500647
H	5.428939	-4.043738	-0.856806
H	4.446002	0.842428	-1.004832
H	-6.867903	1.825491	2.813521
H	-7.709667	3.369953	2.707960
H	-7.704103	2.278681	1.323772
H	-5.226869	4.978559	0.373970
H	-6.743892	5.241140	1.225075
H	-6.700591	4.152226	-0.161197
H	6.656337	-0.040050	-1.741040

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C18	1.728770
S1	C15	1.748288
F2	C25	1.336136
O3	C11	1.215589
O4	C17	1.337999
O4	C20	1.433375
O5	C17	1.208099
N6	C10	1.435647
N6	H36	1.009023
N6	C17	1.355504
N7	H37	1.008399
N7	C12	1.441334
N7	C11	1.347905
N8	C19	1.374389
N8	C15	1.280786
C9	H28	1.096221
C9	C10	1.546237
C9	C14	1.524361
C9	C13	1.523629
C10	H27	1.094623
C10	C11	1.528263
C12	H29	1.094371
C12	C15	1.501310
C12	C16	1.530084
C13	H30	1.090343
C13	H31	1.090759
C13	H32	1.089880
C14	H33	1.091058
C14	H35	1.090385
C14	H34	1.090515
C16	H38	1.089631
C16	H40	1.088225
C16	H39	1.090412
C18	C21	1.388664
C18	C19	1.402692
C19	C22	1.392780
C20	H41	1.093060
C20	C23	1.515900
C20	C24	1.518465
C21	H42	1.081252
C21	C25	1.377088
C22	H43	1.081236
C22	C26	1.379303
C23	H45	1.089962
C23	H46	1.091027
C23	H44	1.089857
C24	H48	1.090627
C24	H47	1.088877
C24	H49	1.091263
C25	C26	1.392617
C26	H50	1.081255

Total SCF energy

	Value	Units
Total Energy	-1588.55268289	Eh
Nuclear Repulsion	2464.53271756	Eh
Electronic Energy	-4053.08540045	Eh
One Electron Energy	-7072.33684170	Eh
Two Electron Energy	3019.25144124	Eh
Potential Energy	-3171.41752818	Eh
Kinetic Energy	1582.86484529	Eh
Virial Ratio	2.00359338
Dispersion correction	-0.023992582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.55637	50.12516	0.56879
y	29.74072	-30.11819	-0.37747
z	3.04019	-3.14660	-0.10642
μ [Debye]			1.75611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55268289	Eh
Final Single Point Energy	-1588.57667548
Nuclear Repulsion	2464.53271756	Eh
Dispersion correction	-0.023992582	Eh

Report data

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