prosulfocarb_CONF157_water

Title:	prosulfocarb_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365939
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF157_water
S	-0.101092	-1.252932	1.285800
O	-0.392109	1.367231	1.438459
N	-2.186505	0.263622	0.626179
C	-2.917043	1.518762	0.463967
C	-2.845082	-0.950062	0.162174
C	-2.485801	2.369427	-0.724839
C	-2.937212	-1.070424	-1.353021
C	-0.933675	0.325211	1.100264
C	-3.289355	3.659977	-0.778281
C	-1.592626	-1.117020	-2.059535
C	1.574788	-0.720898	1.752595
C	2.494617	-0.619866	0.573019
C	2.500802	0.506119	-0.248908
C	3.354797	-1.672535	0.273636
C	3.350944	0.574446	-1.342976
C	4.205663	-1.606048	-0.821430
C	4.205604	-0.481436	-1.634209
H	-2.835138	2.100724	1.383949
H	-3.970313	1.255852	0.360284
H	-3.848980	-0.959866	0.590576
H	-2.343673	-1.826526	0.572004
H	-1.422311	2.602347	-0.655362
H	-2.625429	1.809231	-1.651583
H	-3.496583	-1.985153	-1.563199
H	-3.542079	-0.251600	-1.750388
H	-4.357491	3.459791	-0.879788
H	-3.148719	4.251915	0.127783
H	-2.988515	4.276744	-1.624918
H	-0.998410	-1.970338	-1.731536
H	-1.729052	-1.204139	-3.137727
H	-1.004668	-0.215913	-1.878858
H	1.501238	0.214916	2.303049
H	1.926762	-1.481983	2.448649
H	1.842385	1.337697	-0.033195
H	3.361991	-2.552480	0.905928
H	3.347657	1.457167	-1.969173
H	4.869670	-2.432998	-1.037022
H	4.869623	-0.425228	-2.486828

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	C11	1.819212
S1	C8	1.793921
O2	C8	1.222078
N3	C5	1.456727
N3	C4	1.461292
N3	C8	1.340945
C4	H19	1.090527
C4	C6	1.524093
C4	H18	1.091675
C5	C7	1.522758
C5	H21	1.089753
C5	H20	1.091529
C6	H22	1.090912
C6	H23	1.091865
C6	C9	1.521208
C7	H25	1.092812
C7	H24	1.092611
C7	C10	1.519620
C9	H28	1.089817
C9	H26	1.091464
C9	H27	1.091385
C10	H31	1.091024
C10	H30	1.090275
C10	H29	1.090334
C11	C12	1.499231
C11	H33	1.089783
C11	H32	1.088190
C12	C14	1.391996
C12	C13	1.394075
C13	H34	1.082389
C13	C15	1.387226
C14	C16	1.388367
C14	H35	1.083581
C15	C17	1.389297
C15	H36	1.082280
C16	C17	1.387574
C16	H37	1.082234
C17	H38	1.082146

Solvation input


CPCM Dielectric	-0.02361843Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.41130794	Eh
Nuclear Repulsion	1358.67266432	Eh
Electronic Energy	-2433.08397226	Eh
One Electron Energy	-4166.09725403	Eh
Two Electron Energy	1733.01328177	Eh
Potential Energy	-2144.97610564	Eh
Kinetic Energy	1070.56479770	Eh
Virial Ratio	2.00359297
Dispersion correction	-0.017657579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.53598	14.37648	-1.15949
y	6.93833	-7.76651	-0.82818
z	-11.42731	10.65417	-0.77314
μ [Debye]			4.12057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41130794	Eh
Final Single Point Energy	-1074.42896552
CPCM Dielectric	-0.02361843	Eh
Nuclear Repulsion	1358.67266432	Eh
Dispersion correction	-0.017657579	Eh

Report data

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