benthiavalicarb_CONF167_gas

Title:	benthiavalicarb_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399506
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_CONF167_gas
S	1.425699	-1.758545	-1.296934
F	5.378268	1.516339	-0.951905
O	-2.454687	-2.198999	-1.659746
O	-0.908818	2.274425	0.711055
O	-0.642177	0.907846	-1.068255
N	-2.514490	0.826520	0.201932
N	-1.678321	-1.763132	0.425946
N	1.207912	-1.251867	1.219567
C	-4.621754	-0.374594	-0.267677
C	-3.152324	-0.145112	-0.657573
C	-2.380893	-1.468727	-0.697734
C	-0.592524	-2.720623	0.436979
C	-5.452644	0.888175	-0.479765
C	-4.806849	-0.923938	1.144223
C	0.681820	-1.933705	0.267119
C	-0.585962	-3.534924	1.721242
C	-1.290015	1.320234	-0.137561
C	2.556117	-0.660372	-0.599593
C	2.274594	-0.517386	0.769549
C	0.395268	2.855301	0.517352
C	3.604434	0.019686	-1.208200
C	3.064004	0.330774	1.545128
C	0.833826	3.377369	1.869656
C	0.333947	3.944287	-0.536576
C	4.357629	0.845233	-0.405191
C	4.106053	1.015399	0.954858
H	-3.139488	0.209756	-1.692983
H	-4.982609	-1.129900	-0.971202
H	-0.738783	-3.383327	-0.416601
H	-5.182250	1.687859	0.213292
H	-6.510981	0.678817	-0.322566
H	-5.338624	1.277308	-1.491953
H	-5.861740	-1.124897	1.332159
H	-4.480629	-0.218719	1.912457
H	-4.264008	-1.855555	1.298354
H	-3.054065	1.314015	0.897545
H	-1.610923	-1.033718	1.119433
H	-1.522135	-4.083083	1.815719
H	-0.462903	-2.894906	2.593823
H	0.234334	-4.251661	1.718148
H	1.085344	2.073286	0.191890
H	3.828246	-0.082069	-2.261121
H	2.851767	0.442817	2.599644
H	0.169296	4.162952	2.232792
H	0.862900	2.579664	2.611853
H	1.837168	3.795674	1.791783
H	-0.366070	4.731041	-0.250331
H	0.037799	3.545346	-1.505488
H	1.317712	4.399172	-0.655070
H	4.735310	1.677469	1.533905

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	1.723402
S1	C15	1.740775
F2	C25	1.338276
O3	C11	1.210045
O4	C17	1.332644
O4	C20	1.440687
O5	C17	1.206627
N6	C17	1.363212
N6	H36	1.006315
N6	C10	1.445562
N7	H37	1.008718
N7	C12	1.447711
N7	C11	1.357549
N8	C19	1.371054
N8	C15	1.284069
C9	C10	1.537500
C9	C13	1.526416
C9	H28	1.093458
C9	C14	1.526270
C10	H27	1.094609
C10	C11	1.532539
C12	H29	1.090489
C12	C16	1.520678
C12	C15	1.507330
C13	H32	1.090390
C13	H31	1.090238
C13	H30	1.092216
C14	H35	1.089194
C14	H33	1.090183
C14	H34	1.092674
C16	H39	1.089112
C16	H38	1.088955
C16	H40	1.089315
C18	C19	1.405080
C18	C21	1.389910
C19	C22	1.394298
C20	C23	1.514468
C20	C24	1.516712
C20	H41	1.092556
C21	C25	1.376101
C21	H42	1.081244
C22	H43	1.081481
C22	C26	1.379491
C23	H45	1.089970
C23	H44	1.091150
C23	H46	1.089834
C24	H49	1.090300
C24	H47	1.091303
C24	H48	1.088875
C25	C26	1.393550
C26	H50	1.081479

Total SCF energy

	Value	Units
Total Energy	-1588.54509804	Eh
Nuclear Repulsion	2729.14650935	Eh
Electronic Energy	-4317.69160739	Eh
One Electron Energy	-7602.05173799	Eh
Two Electron Energy	3284.36013060	Eh
Potential Energy	-3171.41593483	Eh
Kinetic Energy	1582.87083679	Eh
Virial Ratio	2.00358479
Dispersion correction	-0.030259364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.94082	33.26592	-0.67490
y	10.50792	-9.69406	0.81386
z	14.35489	-13.00639	1.34850
μ [Debye]			4.35553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54509804	Eh
Final Single Point Energy	-1588.5753574
Nuclear Repulsion	2729.14650935	Eh
Dispersion correction	-0.030259364	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License