prosulfocarb_CONF177_octanol

Title:	prosulfocarb_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366019
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_CONF177_octanol
S	0.252976	0.930977	0.754234
O	-0.585607	-1.531158	0.279183
N	-1.855949	0.101988	-0.633492
C	-2.162888	1.514975	-0.793949
C	-2.795464	-0.883197	-1.158789
C	-2.994943	2.117292	0.332745
C	-3.831963	-1.370687	-0.151010
C	-0.812700	-0.350710	0.083338
C	-3.185375	3.612938	0.139055
C	-4.721051	-2.446912	-0.753825
C	1.559010	-0.072526	1.531318
C	2.743191	-0.291841	0.639507
C	2.792345	-1.363666	-0.249242
C	3.819299	0.590848	0.684999
C	3.894350	-1.546318	-1.072145
C	4.922083	0.409643	-0.137467
C	4.961864	-0.659785	-1.021152
H	-2.691673	1.625046	-1.742047
H	-1.234023	2.078045	-0.916014
H	-2.234436	-1.731944	-1.552894
H	-3.299155	-0.423934	-2.010714
H	-3.968772	1.625021	0.373387
H	-2.507775	1.927011	1.292017
H	-3.329136	-1.761499	0.736208
H	-4.445391	-0.530463	0.181442
H	-3.784215	4.040324	0.943847
H	-2.228345	4.138417	0.127201
H	-3.695019	3.834286	-0.800792
H	-5.491627	-2.761775	-0.049307
H	-5.227670	-2.091718	-1.653700
H	-4.146052	-3.333215	-1.028290
H	1.847151	0.487756	2.421490
H	1.115255	-1.008970	1.866600
H	1.967490	-2.063089	-0.295917
H	3.795630	1.426799	1.374801
H	3.919865	-2.385975	-1.755272
H	5.750912	1.104339	-0.086317
H	5.821083	-0.804544	-1.663534

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	1.821154
S1	C8	1.796799
O2	C8	1.217943
N3	C8	1.344302
N3	C4	1.454816
N3	C5	1.459183
C4	H18	1.091155
C4	C6	1.524644
C4	H19	1.093041
C5	H21	1.091056
C5	H20	1.091074
C5	C7	1.525646
C6	C9	1.520111
C6	H23	1.092585
C6	H22	1.091937
C7	C10	1.520567
C7	H24	1.092119
C7	H25	1.092151
C9	H26	1.090394
C9	H27	1.091868
C9	H28	1.091808
C10	H29	1.090537
C10	H30	1.092063
C10	H31	1.091553
C11	C12	1.498570
C11	H32	1.090572
C11	H33	1.089156
C12	C14	1.392558
C12	C13	1.393234
C13	H34	1.082477
C13	C15	1.387424
C14	C16	1.387594
C14	H35	1.084067
C15	C17	1.388570
C15	H36	1.082745
C16	H37	1.082671
C16	C17	1.387861
C17	H38	1.082528

Solvation input


CPCM Dielectric	-0.01911187Eh
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	-1074.42254684	Eh
Nuclear Repulsion	1321.93374183	Eh
Electronic Energy	-2396.35628866	Eh
One Electron Energy	-4092.48309195	Eh
Two Electron Energy	1696.12680329	Eh
Potential Energy	-2144.97105370	Eh
Kinetic Energy	1070.54850686	Eh
Virial Ratio	2.00361874
Dispersion correction	-0.015845993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.50914	21.62540	-0.88375
y	3.02883	-1.95571	1.07312
z	-3.39864	3.00507	-0.39357
μ [Debye]			3.67242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42254684	Eh
Final Single Point Energy	-1074.43839283
CPCM Dielectric	-0.01911187	Eh
Nuclear Repulsion	1321.93374183	Eh
Dispersion correction	-0.015845993	Eh

Report data

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