benthiavalicarb_CONF483_gas

Title:	benthiavalicarb_CONF483_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399451
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_CONF483_gas
S	2.405465	-1.672368	-2.115258
F	6.827950	-1.097190	0.453920
O	-0.571448	0.395265	-1.153561
O	-3.185532	3.620951	0.039955
O	-4.561891	1.879842	0.460732
N	-2.295354	1.645834	0.434473
N	-1.252982	-1.673537	-0.621670
N	1.470437	-2.110805	0.245669
C	-1.931910	-0.261921	1.976064
C	-2.272672	0.214774	0.545675
C	-1.281767	-0.326480	-0.486210
C	-0.274976	-2.297668	-1.478254
C	-2.975352	0.229325	2.972226
C	-0.529632	0.155997	2.400387
C	1.125434	-2.036634	-0.984112
C	-0.531605	-3.798341	-1.553972
C	-3.454421	2.340078	0.315823
C	3.511995	-1.616560	-0.791212
C	2.813430	-1.870787	0.400207
C	-4.284529	4.527010	-0.121468
C	4.876385	-1.352870	-0.801764
C	3.501430	-1.859906	1.611784
C	-4.878565	4.402181	-1.512927
C	-3.725937	5.911502	0.143839
C	5.515296	-1.351169	0.417749
C	4.855717	-1.599752	1.618889
H	-3.269087	-0.162846	0.293578
H	-1.973182	-1.358205	1.977068
H	-0.374067	-1.870927	-2.479936
H	-2.790942	-0.205909	3.955265
H	-3.988942	-0.034176	2.670467
H	-2.935498	1.313235	3.081388
H	-0.422926	1.241714	2.381820
H	0.243202	-0.278221	1.765660
H	-0.331179	-0.170465	3.421970
H	-1.453211	2.081734	0.090197
H	-1.725502	-2.250537	0.053276
H	0.190955	-4.275603	-2.213860
H	-1.529197	-3.998715	-1.945075
H	-0.435910	-4.259639	-0.570276
H	-5.051738	4.292635	0.621285
H	5.422877	-1.152022	-1.712931
H	2.967157	-2.052654	2.531898
H	-5.289714	3.408702	-1.683627
H	-5.689199	5.121043	-1.637560
H	-4.128126	4.607942	-2.277792
H	-3.298459	5.983523	1.143744
H	-4.519558	6.654388	0.064626
H	-2.951322	6.171245	-0.578903
H	5.413643	-1.582845	2.544926

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	1.726448
S1	C15	1.746614
F2	C25	1.337488
O3	C11	1.212776
O4	C17	1.337550
O4	C20	1.433456
O5	C17	1.208017
N6	H36	1.008831
N6	C10	1.435553
N6	C17	1.356278
N7	C11	1.354157
N7	C12	1.442141
N7	H37	1.005861
N8	C19	1.372997
N8	C15	1.279410
C9	H28	1.097061
C9	C13	1.523953
C9	C10	1.545759
C9	C14	1.523512
C10	C11	1.529587
C10	H27	1.094985
C12	H29	1.093295
C12	C16	1.524340
C12	C15	1.507801
C13	H32	1.090122
C13	H31	1.089888
C13	H30	1.090780
C14	H35	1.090685
C14	H33	1.091106
C14	H34	1.090273
C16	H38	1.088726
C16	H40	1.090693
C16	H39	1.090092
C18	C21	1.389678
C18	C19	1.404316
C19	C22	1.393335
C20	C23	1.518097
C20	C24	1.516322
C20	H41	1.093263
C21	H42	1.081304
C21	C25	1.376743
C22	H43	1.081300
C22	C26	1.379066
C23	H45	1.090607
C23	H44	1.088661
C23	H46	1.091107
C24	H47	1.089832
C24	H48	1.089949
C24	H49	1.090803
C25	C26	1.392686
C26	H50	1.081255

Total SCF energy

	Value	Units
Total Energy	-1588.54857548	Eh
Nuclear Repulsion	2537.13583171	Eh
Electronic Energy	-4125.68440719	Eh
One Electron Energy	-7218.09381159	Eh
Two Electron Energy	3092.40940440	Eh
Potential Energy	-3171.41448697	Eh
Kinetic Energy	1582.86591150	Eh
Virial Ratio	2.00359011
Dispersion correction	-0.025439782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.50930	42.44156	-0.06774
y	17.28900	-18.15777	-0.86876
z	10.48035	-10.50363	-0.02328
μ [Debye]			2.21572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54857548	Eh
Final Single Point Energy	-1588.57401526
Nuclear Repulsion	2537.13583171	Eh
Dispersion correction	-0.025439782	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License