prosulfocarb_CONF38_octanol

Title:	prosulfocarb_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365988
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_CONF38_octanol
S	-0.281150	-1.648750	0.784274
O	-0.275374	-0.580751	-1.613802
N	-1.874708	0.242662	-0.237967
C	-2.267422	1.264203	-1.204076
C	-2.605309	0.233756	1.018944
C	-1.633462	2.623300	-0.921002
C	-3.952059	-0.474855	0.937795
C	-0.842615	-0.564074	-0.537200
C	-0.112142	2.633337	-0.921566
C	-3.862906	-1.956135	0.611354
C	1.399618	-1.994510	0.178382
C	2.277964	-0.778279	0.155468
C	2.775905	-0.285545	-1.046087
C	2.600283	-0.113295	1.337662
C	3.571434	0.852914	-1.070063
C	3.394706	1.022520	1.316444
C	3.879387	1.513364	0.110018
H	-3.354814	1.356845	-1.175367
H	-2.012007	0.926376	-2.206880
H	-2.759008	1.271209	1.323907
H	-1.992507	-0.214008	1.802441
H	-2.006916	3.314710	-1.681098
H	-1.998923	3.006934	0.035802
H	-4.445036	-0.339390	1.904137
H	-4.587969	0.028808	0.204461
H	0.260553	3.643166	-0.742393
H	0.301121	2.000224	-0.134386
H	0.297952	2.297752	-1.874788
H	-3.282086	-2.498892	1.358982
H	-4.857693	-2.403694	0.582159
H	-3.402765	-2.135069	-0.361897
H	1.775461	-2.735083	0.888536
H	1.351200	-2.480695	-0.794802
H	2.540661	-0.793422	-1.972711
H	2.221354	-0.483015	2.283394
H	3.946455	1.225089	-2.014982
H	3.636097	1.526986	2.243487
H	4.495366	2.403359	0.092164

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	1.799461
S1	C11	1.819790
O2	C8	1.217010
N3	C5	1.453851
N3	C4	1.459841
N3	C8	1.343718
C4	C6	1.526165
C4	H19	1.088568
C4	H18	1.091709
C5	H20	1.092215
C5	H21	1.090819
C5	C7	1.523959
C6	H23	1.093714
C6	H22	1.093280
C6	C9	1.521353
C7	H25	1.093543
C7	H24	1.093249
C7	C10	1.519441
C9	H27	1.091453
C9	H28	1.090608
C9	H26	1.091219
C10	H31	1.091313
C10	H30	1.091221
C10	H29	1.091277
C11	C12	1.500411
C11	H32	1.092715
C11	H33	1.088948
C12	C14	1.394158
C12	C13	1.390851
C13	C15	1.389075
C13	H34	1.082548
C14	C16	1.386230
C14	H35	1.083831
C15	H36	1.082602
C15	C17	1.386946
C16	C17	1.389715
C16	H37	1.082665
C17	H38	1.082516

Solvation input


CPCM Dielectric	-0.02025518Eh
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	-1074.42055135	Eh
Nuclear Repulsion	1395.10477563	Eh
Electronic Energy	-2469.52532698	Eh
One Electron Energy	-4239.25772960	Eh
Two Electron Energy	1769.73240262	Eh
Potential Energy	-2144.97123735	Eh
Kinetic Energy	1070.55068600	Eh
Virial Ratio	2.00361484
Dispersion correction	-0.019463746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.16843	12.19869	-0.96974
y	8.56381	-7.85629	0.70752
z	0.09200	0.88940	0.98140
μ [Debye]			3.94112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42055135	Eh
Final Single Point Energy	-1074.4400151
CPCM Dielectric	-0.02025518	Eh
Nuclear Repulsion	1395.10477563	Eh
Dispersion correction	-0.019463746	Eh

Report data

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