prosulfocarb_CONF187_octanol

Title:	prosulfocarb_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366016
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_CONF187_octanol
S	-0.014505	-1.067845	-0.716034
O	-0.106510	1.573401	-0.680072
N	-1.756096	0.546216	0.476848
C	-2.380367	1.829438	0.783231
C	-2.430101	-0.673612	0.894660
C	-3.242770	2.393737	-0.339915
C	-3.424807	-1.230028	-0.117781
C	-0.651115	0.556557	-0.288395
C	-3.797723	3.761088	0.028648
C	-3.985152	-2.566370	0.341482
C	1.555350	-0.626363	-1.525286
C	2.708726	-0.594222	-0.568991
C	3.018990	0.558249	0.150065
C	3.480449	-1.736194	-0.369997
C	4.071821	0.563179	1.053587
C	4.534667	-1.732300	0.532607
C	4.831687	-0.582166	1.250553
H	-1.603599	2.547312	1.051561
H	-2.988558	1.683828	1.676943
H	-2.944015	-0.453039	1.831596
H	-1.683981	-1.432308	1.145020
H	-2.652461	2.471609	-1.255403
H	-4.065324	1.707477	-0.553092
H	-4.239721	-0.516878	-0.260875
H	-2.936619	-1.346932	-1.088363
H	-4.414929	3.715346	0.928131
H	-2.996195	4.478637	0.214332
H	-4.417506	4.163030	-0.773380
H	-3.194422	-3.310587	0.454366
H	-4.495652	-2.477845	1.302494
H	-4.705164	-2.959068	-0.376906
H	1.702635	-1.396706	-2.282629
H	1.419507	0.320207	-2.045877
H	2.434843	1.457645	0.004471
H	3.254890	-2.638482	-0.926850
H	4.300837	1.466841	1.604121
H	5.125200	-2.628680	0.673360
H	5.653074	-0.576638	1.955639

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	1.820505
S1	C8	1.796338
O2	C8	1.218186
N3	C4	1.459535
N3	C5	1.454933
N3	C8	1.344130
C4	H19	1.090789
C4	C6	1.524346
C4	H18	1.091198
C5	H21	1.093158
C5	H20	1.091150
C5	C7	1.524492
C6	C9	1.521006
C6	H22	1.092084
C6	H23	1.092242
C7	C10	1.520105
C7	H25	1.092714
C7	H24	1.092311
C9	H27	1.091697
C9	H26	1.091836
C9	H28	1.090384
C10	H30	1.091783
C10	H29	1.091721
C10	H31	1.090280
C11	C12	1.498602
C11	H32	1.090270
C11	H33	1.088790
C12	C14	1.392571
C12	C13	1.393375
C13	C15	1.387382
C13	H34	1.082284
C14	C16	1.387835
C14	H35	1.084014
C15	H36	1.082655
C15	C17	1.388527
C16	C17	1.387975
C16	H37	1.082607
C17	H38	1.082522

Solvation input


CPCM Dielectric	-0.01919679Eh
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	-1074.42264588	Eh
Nuclear Repulsion	1325.64645085	Eh
Electronic Energy	-2400.06909673	Eh
One Electron Energy	-4099.91548985	Eh
Two Electron Energy	1699.84639311	Eh
Potential Energy	-2144.97704115	Eh
Kinetic Energy	1070.55439527	Eh
Virial Ratio	2.00361332
Dispersion correction	-0.015930881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.09626	20.97768	-1.11858
y	3.91503	-4.62110	-0.70607
z	3.24114	-2.64136	0.59977
μ [Debye]			3.69173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42264588	Eh
Final Single Point Energy	-1074.43857676
CPCM Dielectric	-0.01919679	Eh
Nuclear Repulsion	1325.64645085	Eh
Dispersion correction	-0.015930881	Eh

Report data

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