prosulfocarb_CONF120_octanol

Title:	prosulfocarb_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366038
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_CONF120_octanol
S	-0.127751	-1.440731	0.351797
O	-0.400353	0.752186	1.801165
N	-1.992501	0.448564	0.225033
C	-2.672225	1.680477	0.619601
C	-2.619849	-0.381184	-0.791447
C	-2.009556	2.941373	0.077273
C	-3.598080	-1.399029	-0.217690
C	-0.880369	0.100657	0.890392
C	-1.946112	3.002700	-1.440692
C	-4.238525	-2.235636	-1.313144
C	1.450007	-1.379935	1.257751
C	2.537956	-0.703763	0.479510
C	2.716592	0.677133	0.534514
C	3.382911	-1.456484	-0.332341
C	3.714513	1.289032	-0.210426
C	4.383511	-0.846083	-1.075527
C	4.550021	0.530690	-1.019683
H	-2.740937	1.730705	1.707125
H	-3.695779	1.612952	0.248674
H	-1.853923	-0.879142	-1.390624
H	-3.141954	0.283259	-1.481210
H	-2.578521	3.794938	0.455647
H	-1.004937	3.037696	0.493571
H	-3.077989	-2.048337	0.491121
H	-4.371333	-0.873557	0.349658
H	-2.941803	2.960975	-1.887216
H	-1.480107	3.932254	-1.770444
H	-1.357081	2.183818	-1.857319
H	-3.489406	-2.794179	-1.877354
H	-4.941060	-2.957799	-0.896570
H	-4.788699	-1.612949	-2.021228
H	1.274971	-0.908213	2.222995
H	1.701687	-2.423814	1.445402
H	2.074537	1.280031	1.163228
H	3.258045	-2.532133	-0.382064
H	3.840779	2.362939	-0.156044
H	5.033192	-1.447385	-1.698810
H	5.328953	1.009547	-1.599119

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	1.797886
S1	C11	1.820376
O2	C8	1.218365
N3	C4	1.461273
N3	C5	1.454400
N3	C8	1.341857
C4	H18	1.090850
C4	H19	1.090784
C4	C6	1.524175
C5	H21	1.090803
C5	C7	1.523857
C5	H20	1.092528
C6	C9	1.520528
C6	H22	1.093372
C6	H23	1.091715
C7	H24	1.092936
C7	H25	1.093583
C7	C10	1.519901
C9	H28	1.091377
C9	H27	1.090856
C9	H26	1.092028
C10	H30	1.090233
C10	H29	1.091550
C10	H31	1.091702
C11	H33	1.090064
C11	H32	1.088511
C11	C12	1.498833
C12	C14	1.392710
C12	C13	1.393488
C13	H34	1.082128
C13	C15	1.387517
C14	C16	1.387846
C14	H35	1.084013
C15	C17	1.388544
C15	H36	1.082671
C16	H37	1.082650
C16	C17	1.387929
C17	H38	1.082490

Solvation input


CPCM Dielectric	-0.01900673Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.42273319	Eh
Nuclear Repulsion	1344.30488973	Eh
Electronic Energy	-2418.72762291	Eh
One Electron Energy	-4137.22418528	Eh
Two Electron Energy	1718.49656237	Eh
Potential Energy	-2144.97801007	Eh
Kinetic Energy	1070.55527688	Eh
Virial Ratio	2.00361257
Dispersion correction	-0.016615796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.77640	16.75206	-1.02434
y	5.43384	-5.63139	-0.19755
z	-8.23074	7.22236	-1.00839
μ [Debye]			3.68792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42273319	Eh
Final Single Point Energy	-1074.43934898
CPCM Dielectric	-0.01900673	Eh
Nuclear Repulsion	1344.30488973	Eh
Dispersion correction	-0.016615796	Eh

Report data

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