prosulfocarb_CONF187_water

Title:	prosulfocarb_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365931
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_CONF187_water
S	-0.019471	-1.064592	-0.716124
O	-0.117815	1.575775	-0.696678
N	-1.740352	0.548777	0.500127
C	-2.379660	1.830209	0.790021
C	-2.425329	-0.672417	0.901796
C	-3.242339	2.381925	-0.338129
C	-3.415144	-1.219423	-0.119389
C	-0.652780	0.556779	-0.287730
C	-3.797420	3.750732	0.024763
C	-3.977955	-2.556235	0.335601
C	1.550816	-0.625137	-1.526144
C	2.703861	-0.593484	-0.569514
C	3.015734	0.558526	0.149597
C	3.474631	-1.736279	-0.371215
C	4.068112	0.562292	1.053649
C	4.528513	-1.733695	0.532007
C	4.826243	-0.584218	1.250906
H	-1.610622	2.555747	1.058601
H	-2.990409	1.684691	1.681337
H	-2.945225	-0.454495	1.835470
H	-1.683455	-1.434835	1.151979
H	-2.653604	2.455378	-1.254557
H	-4.063991	1.693296	-0.544808
H	-4.228260	-0.504651	-0.261867
H	-2.923045	-1.334370	-1.087940
H	-4.413006	3.706302	0.924767
H	-2.994757	4.467005	0.208204
H	-4.416977	4.149354	-0.778380
H	-3.187099	-3.299479	0.449907
H	-4.489527	-2.466519	1.295391
H	-4.696108	-2.946636	-0.385115
H	1.696460	-1.399984	-2.278673
H	1.418417	0.318951	-2.050681
H	2.436054	1.460189	0.002775
H	3.248308	-2.637167	-0.929290
H	4.298084	1.465518	1.603734
H	5.117811	-2.630408	0.672958
H	5.646675	-0.579891	1.956519

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	1.820729
S1	C8	1.792609
O2	C8	1.221384
N3	C4	1.461103
N3	C5	1.456656
N3	C8	1.342980
C4	H19	1.090245
C4	C6	1.523591
C4	H18	1.090853
C5	H21	1.092817
C5	H20	1.090655
C5	C7	1.523735
C6	C9	1.520999
C6	H22	1.091716
C6	H23	1.091805
C7	C10	1.520144
C7	H25	1.092458
C7	H24	1.091951
C9	H27	1.091314
C9	H26	1.091296
C9	H28	1.089857
C10	H30	1.091307
C10	H29	1.091298
C10	H31	1.089765
C11	C12	1.498551
C11	H32	1.089908
C11	H33	1.088104
C12	C14	1.392620
C12	C13	1.393382
C13	C15	1.387380
C13	H34	1.081934
C14	C16	1.387978
C14	H35	1.083637
C15	H36	1.082265
C15	C17	1.388581
C16	C17	1.388076
C16	H37	1.082235
C17	H38	1.082135

Solvation input


CPCM Dielectric	-0.02377149Eh
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	-1074.41209034	Eh
Nuclear Repulsion	1326.63958475	Eh
Electronic Energy	-2401.05167508	Eh
One Electron Energy	-4102.00728965	Eh
Two Electron Energy	1700.95561457	Eh
Potential Energy	-2144.97886938	Eh
Kinetic Energy	1070.56677905	Eh
Virial Ratio	2.00359185
Dispersion correction	-0.015961958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.06412	20.88888	-1.17524
y	3.89654	-4.71003	-0.81348
z	3.22771	-2.57382	0.65389
μ [Debye]			3.99517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41209034	Eh
Final Single Point Energy	-1074.4280523
CPCM Dielectric	-0.02377149	Eh
Nuclear Repulsion	1326.63958475	Eh
Dispersion correction	-0.015961958	Eh

Report data

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