prosulfocarb_CONF153_octanol

Title:	prosulfocarb_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366024
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_CONF153_octanol
S	-0.285022	-1.468068	1.316402
O	-0.213608	1.122221	1.774010
N	-2.023080	0.412245	0.602142
C	-2.624460	1.742053	0.577192
C	-2.683768	-0.647435	-0.148186
C	-2.399467	2.513008	-0.717417
C	-2.098305	-0.911387	-1.530951
C	-0.854044	0.235918	1.240066
C	-0.938160	2.753509	-1.059909
C	-2.783911	-2.092515	-2.198381
C	1.464449	-1.188611	1.723616
C	2.240823	-0.629590	0.568611
C	2.428006	-1.388372	-0.586464
C	2.780938	0.650939	0.623982
C	3.135064	-0.876085	-1.662395
C	3.490438	1.166504	-0.454365
C	3.666907	0.406950	-1.600856
H	-2.239161	2.312699	1.420734
H	-3.696332	1.619094	0.746078
H	-3.732606	-0.361474	-0.244109
H	-2.693618	-1.570434	0.438604
H	-2.897883	2.002078	-1.545131
H	-2.913435	3.471934	-0.607421
H	-2.208674	-0.020218	-2.152114
H	-1.027070	-1.106153	-1.447733
H	-0.850008	3.333341	-1.979786
H	-0.427251	3.309282	-0.272262
H	-0.392773	1.820974	-1.215705
H	-2.379070	-2.270391	-3.194995
H	-2.648056	-3.009193	-1.620886
H	-3.857722	-1.926230	-2.305934
H	1.541254	-0.562651	2.611051
H	1.829609	-2.180849	1.996382
H	2.013290	-2.388245	-0.645381
H	2.650106	1.251177	1.515511
H	3.272147	-1.478845	-2.551284
H	3.902751	2.165867	-0.396268
H	4.216387	0.808973	-2.442538

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	1.817847
S1	C8	1.798105
O2	C8	1.216876
N3	C4	1.459681
N3	C8	1.343385
N3	C5	1.456854
C4	H18	1.088878
C4	H19	1.092040
C4	C6	1.523485
C5	C7	1.524623
C5	H20	1.091346
C5	H21	1.093776
C6	C9	1.520053
C6	H23	1.093527
C6	H22	1.092968
C7	H24	1.091882
C7	H25	1.091972
C7	C10	1.520060
C9	H26	1.090940
C9	H27	1.091008
C9	H28	1.091486
C10	H30	1.091905
C10	H31	1.091920
C10	H29	1.090310
C11	C12	1.499766
C11	H32	1.088699
C11	H33	1.091915
C12	C13	1.394627
C12	C14	1.390879
C13	C15	1.385639
C13	H34	1.084069
C14	H35	1.082694
C14	C16	1.389975
C15	C17	1.390260
C15	H36	1.082698
C16	C17	1.386544
C16	H37	1.082637
C17	H38	1.082580

Solvation input


CPCM Dielectric	-0.02021378Eh
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	-1074.42136692	Eh
Nuclear Repulsion	1389.38299674	Eh
Electronic Energy	-2463.80436366	Eh
One Electron Energy	-4227.63338578	Eh
Two Electron Energy	1763.82902212	Eh
Potential Energy	-2144.97673719	Eh
Kinetic Energy	1070.55537027	Eh
Virial Ratio	2.00361121
Dispersion correction	-0.018720232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.11496	11.08977	-1.02519
y	4.74292	-5.18585	-0.44293
z	-13.21932	12.17877	-1.04056
μ [Debye]			3.87984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42136692	Eh
Final Single Point Energy	-1074.44008715
CPCM Dielectric	-0.02021378	Eh
Nuclear Repulsion	1389.38299674	Eh
Dispersion correction	-0.018720232	Eh

Report data

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