prosulfocarb_CONF202_water

Title:	prosulfocarb_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/257990
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF202_water
S	-0.129681	-1.318976	1.082104
O	-0.294007	1.269448	1.598262
N	-2.149558	0.347505	0.685153
C	-2.849429	1.630348	0.723398
C	-2.771129	-0.754781	-0.041430
C	-2.546623	2.560658	-0.442785
C	-2.362077	-0.864658	-1.504805
C	-0.884232	0.306830	1.132692
C	-3.274266	3.886586	-0.280055
C	-2.989867	-2.084287	-2.159356
C	1.565833	-0.951928	1.631342
C	2.502335	-0.681148	0.492232
C	3.197352	-1.731903	-0.102087
C	2.693843	0.609730	0.004356
C	4.064121	-1.500862	-1.161194
C	3.559870	0.842623	-1.055269
C	4.246673	-0.211505	-1.643197
H	-2.617880	2.128702	1.665874
H	-3.917287	1.407539	0.750224
H	-3.849332	-0.610186	0.028495
H	-2.574407	-1.695952	0.478746
H	-1.470051	2.733833	-0.509447
H	-2.848685	2.089512	-1.380541
H	-2.669385	0.036831	-2.038389
H	-1.274065	-0.920888	-1.582231
H	-4.353470	3.740613	-0.201889
H	-2.946743	4.410954	0.619556
H	-3.093028	4.543945	-1.130343
H	-2.668749	-3.007249	-1.673484
H	-4.079607	-2.046429	-2.110704
H	-2.710616	-2.150798	-3.210791
H	1.532384	-0.128622	2.342622
H	1.874657	-1.842431	2.179468
H	3.064003	-2.740823	0.270612
H	2.169670	1.441853	0.456328
H	4.600833	-2.328583	-1.606632
H	3.701246	1.852180	-1.419097
H	4.924509	-0.028996	-2.466855

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	1.819658
S1	C8	1.793084
O2	C8	1.221374
N3	C4	1.461837
N3	C5	1.459215
N3	C8	1.342757
C4	C6	1.522219
C4	H19	1.091185
C4	H18	1.090978
C5	C7	1.523438
C5	H21	1.093200
C5	H20	1.090100
C6	C9	1.521194
C6	H22	1.092447
C6	H23	1.092065
C7	C10	1.519886
C7	H25	1.092212
C7	H24	1.091711
C9	H26	1.091833
C9	H27	1.091574
C9	H28	1.089935
C10	H30	1.091482
C10	H29	1.091351
C10	H31	1.089918
C11	C12	1.499310
C11	H33	1.090326
C11	H32	1.088518
C12	C14	1.393221
C12	C13	1.392964
C13	C15	1.387940
C13	H34	1.083792
C14	C16	1.388181
C14	H35	1.082342
C15	C17	1.388558
C15	H36	1.082403
C16	C17	1.388720
C16	H37	1.082388
C17	H38	1.082212

Solvation input


CPCM Dielectric	-0.02391828Eh
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	-1074.41175436	Eh
Nuclear Repulsion	1339.34396559	Eh
Electronic Energy	-2413.75571995	Eh
One Electron Energy	-4127.42196972	Eh
Two Electron Energy	1713.66624977	Eh
Potential Energy	-2144.96172610	Eh
Kinetic Energy	1070.54997174	Eh
Virial Ratio	2.00360729
Dispersion correction	-0.016222437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.36868	16.25681	-1.11187
y	6.32151	-6.98714	-0.66564
z	-10.38554	9.50319	-0.88235
μ [Debye]			3.98492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41175436	Eh
CPCM Dielectric	-0.02391828	Eh
Nuclear Repulsion	1339.34396559	Eh
Dispersion correction	-0.016222437	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License