benthiavalicarb_CONF666_gas

Title:	benthiavalicarb_CONF666_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399420
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_CONF666_gas
S	1.186668	-0.423753	-0.817638
F	6.092730	1.099520	-0.856307
O	-2.560044	-2.430667	-1.440287
O	-1.802785	2.696228	0.666679
O	-1.499932	1.779042	-1.376676
N	-2.796150	0.776611	0.198536
N	-1.322067	-1.488378	0.204377
N	2.124002	-2.322067	0.668800
C	-4.700903	-0.705577	-0.310056
C	-3.264305	-0.286804	-0.658950
C	-2.348526	-1.514842	-0.675406
C	-0.314429	-2.516257	0.294613
C	-5.678428	0.442047	-0.538475
C	-4.827143	-1.273947	1.101640
C	1.040722	-1.879778	0.151830
C	-0.428523	-3.337667	1.571619
C	-1.985717	1.766170	-0.274705
C	2.880206	-0.431058	-0.486088
C	3.194603	-1.530275	0.329350
C	-0.932915	3.800455	0.361032
C	3.845745	0.477000	-0.901782
C	4.514262	-1.727097	0.732111
C	0.521699	3.393221	0.513219
C	-1.318763	4.916888	1.310956
C	5.134567	0.246277	-0.478643
C	5.485548	-0.835180	0.326166
H	-3.262229	0.078684	-1.689544
H	-4.946426	-1.504481	-1.012959
H	-0.469151	-3.173944	-0.565797
H	-5.513841	1.271064	0.152575
H	-6.705512	0.104439	-0.397116
H	-5.597941	0.838369	-1.551405
H	-4.632358	-0.527173	1.876458
H	-4.150790	-2.112543	1.270584
H	-5.840405	-1.636831	1.273908
H	-3.265241	0.939433	1.074459
H	-1.267271	-0.706007	0.836445
H	-0.317020	-2.711397	2.456991
H	0.343262	-4.103411	1.607938
H	-1.403173	-3.822045	1.607835
H	-1.114482	4.117318	-0.669275
H	3.611974	1.326502	-1.528795
H	4.762857	-2.573371	1.357665
H	1.167271	4.246999	0.303716
H	0.732929	3.057663	1.529816
H	0.792389	2.597192	-0.178494
H	-2.366420	5.194877	1.198305
H	-0.715574	5.800890	1.104962
H	-1.147917	4.632608	2.350222
H	6.517114	-0.963869	0.624012

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	1.725703
S1	C15	1.755328
F2	C25	1.337434
O3	C11	1.211824
O4	C17	1.335918
O4	C20	1.438545
O5	C17	1.204364
N6	H36	1.006876
N6	C17	1.363813
N6	C10	1.444058
N7	H37	1.007282
N7	C11	1.352160
N7	C12	1.442225
N8	C19	1.374172
N8	C15	1.279208
C9	C10	1.536526
C9	H28	1.092063
C9	C14	1.527045
C9	C13	1.524720
C10	H27	1.093485
C10	C11	1.531992
C12	C15	1.503970
C12	H29	1.093982
C12	C16	1.522654
C13	H30	1.091745
C13	H32	1.090677
C13	H31	1.090350
C14	H33	1.093598
C14	H35	1.089982
C14	H34	1.090522
C16	H39	1.087812
C16	H38	1.090198
C16	H40	1.088979
C18	C21	1.389114
C18	C19	1.404301
C19	C22	1.393720
C20	H41	1.093115
C20	C23	1.518190
C20	C24	1.515802
C21	C25	1.375988
C21	H42	1.081410
C22	H43	1.081340
C22	C26	1.379748
C23	H46	1.088762
C23	H44	1.090684
C23	H45	1.091186
C24	H49	1.090907
C24	H47	1.089749
C24	H48	1.089830
C25	C26	1.393002
C26	H50	1.081389

Total SCF energy

	Value	Units
Total Energy	-1588.54846005	Eh
Nuclear Repulsion	2618.86217224	Eh
Electronic Energy	-4207.41063229	Eh
One Electron Energy	-7380.97593639	Eh
Two Electron Energy	3173.56530410	Eh
Potential Energy	-3171.42366860	Eh
Kinetic Energy	1582.87520855	Eh
Virial Ratio	2.00358414
Dispersion correction	-0.026456006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.80085	38.03629	-0.76456
y	8.96325	-8.02146	0.94179
z	14.16792	-12.59471	1.57321
μ [Debye]			5.04948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54846005	Eh
Final Single Point Energy	-1588.57491605
Nuclear Repulsion	2618.86217224	Eh
Dispersion correction	-0.026456006	Eh

Report data

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