prosulfocarb_CONF68_water

Title:	prosulfocarb_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365873
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_CONF68_water
S	-0.194189	-0.886473	1.611316
O	-0.119392	1.676427	1.009798
N	-1.846002	0.549148	0.087250
C	-2.420358	1.780465	-0.449127
C	-2.541762	-0.685807	-0.249676
C	-3.348803	2.478440	0.534629
C	-2.214619	-1.201539	-1.645988
C	-0.728071	0.634564	0.819403
C	-3.940008	3.744618	-0.062559
C	-0.761455	-1.600789	-1.851514
C	1.567406	-0.508799	1.869941
C	2.362797	-0.691642	0.613237
C	2.716279	0.395162	-0.181959
C	2.733917	-1.971428	0.203654
C	3.417978	0.205106	-1.365893
C	3.439560	-2.162156	-0.974197
C	3.780599	-1.072469	-1.766679
H	-2.971634	1.517542	-1.352858
H	-1.621565	2.452032	-0.763550
H	-3.612134	-0.485018	-0.172974
H	-2.334853	-1.455494	0.492958
H	-4.151046	1.793334	0.821248
H	-2.800129	2.720764	1.447745
H	-2.861287	-2.063618	-1.826511
H	-2.501411	-0.450921	-2.387499
H	-4.508381	3.530380	-0.969321
H	-4.614506	4.233203	0.640516
H	-3.160188	4.462150	-0.323267
H	-0.078623	-0.762719	-1.702314
H	-0.463400	-2.394927	-1.167215
H	-0.608541	-1.963930	-2.868367
H	1.667865	0.491163	2.287058
H	1.881604	-1.217151	2.637444
H	2.448646	1.398160	0.123874
H	2.469857	-2.826562	0.815056
H	3.683880	1.060346	-1.973652
H	3.725560	-3.162142	-1.273863
H	4.330071	-1.219622	-2.687293

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	1.820094
S1	C8	1.796026
O2	C8	1.221564
N3	C5	1.456954
N3	C8	1.339072
N3	C4	1.460728
C4	H18	1.090763
C4	H19	1.089924
C4	C6	1.522155
C5	H20	1.091740
C5	H21	1.089374
C5	C7	1.524037
C6	C9	1.519659
C6	H23	1.092495
C6	H22	1.093213
C7	C10	1.520963
C7	H25	1.093396
C7	H24	1.092679
C9	H27	1.089944
C9	H28	1.091302
C9	H26	1.091404
C10	H31	1.090525
C10	H29	1.091275
C10	H30	1.089843
C11	C12	1.498460
C11	H32	1.088119
C11	H33	1.090662
C12	C13	1.392275
C12	C14	1.394037
C13	C15	1.389317
C13	H34	1.082204
C14	C16	1.386233
C14	H35	1.083879
C15	H36	1.082363
C15	C17	1.387199
C16	C17	1.389875
C16	H37	1.082390
C17	H38	1.082175

Solvation input


CPCM Dielectric	-0.02454201Eh
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	-1074.41072864	Eh
Nuclear Repulsion	1370.79040129	Eh
Electronic Energy	-2445.20112992	Eh
One Electron Energy	-4190.46817769	Eh
Two Electron Energy	1745.26704777	Eh
Potential Energy	-2144.97567869	Eh
Kinetic Energy	1070.56495005	Eh
Virial Ratio	2.00359229
Dispersion correction	-0.018373810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.98307	13.85378	-1.12929
y	5.05422	-6.01685	-0.96263
z	-9.96531	9.08162	-0.88370
μ [Debye]			4.38994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41072864	Eh
Final Single Point Energy	-1074.42910245
CPCM Dielectric	-0.02454201	Eh
Nuclear Repulsion	1370.79040129	Eh
Dispersion correction	-0.018373810	Eh

Report data

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