prosulfocarb_CONF110_water

Title:	prosulfocarb_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365958
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_CONF110_water
S	0.090587	0.373846	-1.727229
O	-0.057393	1.949009	0.379178
N	-1.845823	0.598606	0.099160
C	-2.538638	1.237240	1.218475
C	-2.476343	-0.583819	-0.474168
C	-3.155008	2.585728	0.870651
C	-2.296101	-1.831695	0.382107
C	-0.635840	1.065852	-0.235787
C	-4.192305	2.518518	-0.238373
C	-0.854479	-2.291882	0.536376
C	1.849589	0.729452	-1.416871
C	2.449422	-0.240396	-0.444211
C	2.818584	-1.515629	-0.869823
C	2.619870	0.093212	0.896763
C	3.338069	-2.439014	0.024669
C	3.134863	-0.832996	1.795633
C	3.493231	-2.101569	1.363897
H	-1.859897	1.337011	2.066762
H	-3.325264	0.553160	1.538122
H	-2.101555	-0.763146	-1.481100
H	-3.538861	-0.366493	-0.590215
H	-3.618318	2.969402	1.782953
H	-2.371937	3.298518	0.605767
H	-2.739269	-1.663638	1.367547
H	-2.887582	-2.625289	-0.080906
H	-4.620393	3.503256	-0.428568
H	-3.761627	2.168947	-1.177636
H	-5.013498	1.848503	0.022147
H	-0.230057	-1.540429	1.023441
H	-0.805941	-3.193721	1.147761
H	-0.401413	-2.521541	-0.428368
H	2.315620	0.637134	-2.398819
H	1.962805	1.764343	-1.098989
H	2.697023	-1.787747	-1.911899
H	2.354914	1.083013	1.244715
H	3.625134	-3.422721	-0.323570
H	3.260054	-0.558269	2.835048
H	3.896603	-2.821792	2.063747

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	C8	1.797489
S1	C11	1.821226
O2	C8	1.221781
N3	C8	1.339615
N3	C4	1.463117
N3	C5	1.457529
C4	H18	1.090979
C4	C6	1.522929
C4	H19	1.090376
C5	C7	1.524103
C5	H20	1.089282
C5	H21	1.090707
C6	H23	1.091528
C6	H22	1.092775
C6	C9	1.520012
C7	C10	1.521133
C7	H24	1.093496
C7	H25	1.092713
C9	H27	1.090825
C9	H26	1.090478
C9	H28	1.091398
C10	H30	1.090624
C10	H29	1.091704
C10	H31	1.090295
C11	C12	1.498824
C11	H33	1.088516
C11	H32	1.090839
C12	C14	1.392321
C12	C13	1.394147
C13	C15	1.386586
C13	H34	1.083858
C14	H35	1.082118
C14	C16	1.389621
C15	C17	1.389776
C15	H36	1.082292
C16	H37	1.082373
C16	C17	1.387120
C17	H38	1.082229

Solvation input


CPCM Dielectric	-0.02410260Eh
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	-1074.40922866	Eh
Nuclear Repulsion	1385.11463997	Eh
Electronic Energy	-2459.52386863	Eh
One Electron Energy	-4219.14116705	Eh
Two Electron Energy	1759.61729842	Eh
Potential Energy	-2144.96502244	Eh
Kinetic Energy	1070.55579378	Eh
Virial Ratio	2.00359947
Dispersion correction	-0.019351711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.23576	15.08802	-1.14773
y	-2.42895	1.17876	-1.25019
z	5.56664	-5.60666	-0.04002
μ [Debye]			4.31498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40922866	Eh
Final Single Point Energy	-1074.42858037
CPCM Dielectric	-0.0241026	Eh
Nuclear Repulsion	1385.11463997	Eh
Dispersion correction	-0.019351711	Eh

Report data

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