prosulfocarb_CONF163_water

Title:	prosulfocarb_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365936
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_CONF163_water
S	-0.035154	-0.750016	1.265790
O	-0.239575	1.795619	0.588307
N	-2.006785	0.496438	0.012087
C	-2.805096	1.638893	-0.427601
C	-2.627737	-0.821064	-0.084531
C	-3.819136	2.098181	0.612048
C	-2.153918	-1.653271	-1.268914
C	-0.795857	0.708366	0.547239
C	-3.211858	2.578287	1.920722
C	-2.437507	-1.024212	-2.623510
C	1.653656	-0.153726	1.590669
C	2.584713	-0.443307	0.452731
C	3.321705	-1.625054	0.439500
C	2.716117	0.441491	-0.615807
C	4.168247	-1.921558	-0.619776
C	3.562032	0.146518	-1.675633
C	4.289113	-1.037023	-1.683006
H	-3.326119	1.347179	-1.339835
H	-2.140753	2.457383	-0.698538
H	-3.703556	-0.658005	-0.162665
H	-2.491941	-1.373422	0.848168
H	-4.399061	2.905568	0.157994
H	-4.530160	1.291068	0.810058
H	-1.086658	-1.862582	-1.171883
H	-2.661936	-2.618423	-1.200483
H	-3.991672	2.928086	2.598217
H	-2.673207	1.783326	2.438862
H	-2.518814	3.406082	1.764478
H	-1.897727	-0.086713	-2.762082
H	-2.129694	-1.692504	-3.428246
H	-3.501418	-0.819424	-2.755603
H	1.607066	0.906901	1.830973
H	1.967593	-0.680118	2.492286
H	3.233265	-2.319222	1.266999
H	2.157828	1.368825	-0.620520
H	4.734449	-2.843935	-0.613324
H	3.656080	0.845364	-2.496782
H	4.948949	-1.266135	-2.509566

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	1.794955
S1	C11	1.820216
O2	C8	1.221988
N3	C5	1.459701
N3	C4	1.461448
N3	C8	1.340764
C4	C6	1.523185
C4	H19	1.088432
C4	H18	1.090290
C5	H21	1.092459
C5	H20	1.090908
C5	C7	1.523101
C6	H23	1.093707
C6	C9	1.520499
C6	H22	1.092864
C7	H25	1.092833
C7	C10	1.520220
C7	H24	1.091911
C9	H27	1.091136
C9	H26	1.090628
C9	H28	1.090856
C10	H29	1.090628
C10	H31	1.091464
C10	H30	1.090396
C11	C12	1.498542
C11	H32	1.088506
C11	H33	1.090210
C12	C14	1.393524
C12	C13	1.392788
C13	H34	1.083718
C13	C15	1.388025
C14	C16	1.387736
C14	H35	1.082431
C15	H36	1.082315
C15	C17	1.388333
C16	H37	1.082366
C16	C17	1.389054
C17	H38	1.082163

Solvation input


CPCM Dielectric	-0.02400051Eh
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	-1074.41001257	Eh
Nuclear Repulsion	1355.56399347	Eh
Electronic Energy	-2429.97400605	Eh
One Electron Energy	-4159.95414996	Eh
Two Electron Energy	1729.98014392	Eh
Potential Energy	-2144.96639227	Eh
Kinetic Energy	1070.55637970	Eh
Virial Ratio	2.00359965
Dispersion correction	-0.017229380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.71296	16.50112	-1.21184
y	2.73807	-3.77108	-1.03301
z	-5.49457	5.06797	-0.42660
μ [Debye]			4.19022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41001257	Eh
Final Single Point Energy	-1074.42724195
CPCM Dielectric	-0.02400051	Eh
Nuclear Repulsion	1355.56399347	Eh
Dispersion correction	-0.017229380	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License