prosulfocarb_CONF200_octanol

Title:	prosulfocarb_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366010
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_CONF200_octanol
S	0.193658	0.849361	1.734396
O	-0.036624	1.801500	-0.704812
N	-1.737568	0.453206	-0.090687
C	-2.455411	-0.341244	0.893226
C	-2.327164	0.548324	-1.425277
C	-3.655459	0.381966	1.492170
C	-1.559762	-0.227529	-2.493581
C	-0.579958	1.094106	0.124244
C	-3.301128	1.648509	2.253956
C	-1.265935	-1.672043	-2.120817
C	1.935282	1.011134	1.221048
C	2.360343	-0.094792	0.302210
C	2.451169	-1.404959	0.771208
C	2.644364	0.159221	-1.035943
C	2.810594	-2.437586	-0.080411
C	3.001496	-0.875535	-1.892405
C	3.080872	-2.176588	-1.419029
H	-1.770866	-0.650802	1.683431
H	-2.786552	-1.259839	0.405194
H	-2.425774	1.595503	-1.717771
H	-3.340720	0.153796	-1.349120
H	-4.375117	0.614495	0.701934
H	-4.158300	-0.323387	2.158799
H	-2.163143	-0.196278	-3.404965
H	-0.626030	0.284357	-2.731765
H	-2.628107	1.443794	3.088453
H	-2.822557	2.391343	1.613453
H	-4.197512	2.113224	2.666213
H	-2.179257	-2.233633	-1.912459
H	-0.748377	-2.181557	-2.934917
H	-0.621251	-1.740571	-1.241833
H	2.102789	1.994195	0.785618
H	2.486137	0.975305	2.162530
H	2.232654	-1.619321	1.811217
H	2.588726	1.171921	-1.414294
H	2.878458	-3.449169	0.299654
H	3.215915	-0.661100	-2.931864
H	3.355291	-2.983897	-2.086036

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	1.822896
S1	C8	1.803045
O2	C8	1.217765
N3	C5	1.462122
N3	C4	1.454144
N3	C8	1.340526
C4	H18	1.090345
C4	H19	1.091626
C4	C6	1.523772
C5	H21	1.090297
C5	H20	1.091724
C5	C7	1.527130
C6	C9	1.519868
C6	H22	1.093824
C6	H23	1.093054
C7	H25	1.091153
C7	C10	1.520496
C7	H24	1.093465
C9	H27	1.091365
C9	H28	1.090605
C9	H26	1.091444
C10	H29	1.092224
C10	H30	1.090976
C10	H31	1.092212
C11	C12	1.499337
C11	H32	1.088148
C11	H33	1.091381
C12	C14	1.391346
C12	C13	1.394542
C13	C15	1.385915
C13	H34	1.084121
C14	H35	1.082500
C14	C16	1.389889
C15	H36	1.082753
C15	C17	1.390348
C16	H37	1.082789
C16	C17	1.386768
C17	H38	1.082567

Solvation input


CPCM Dielectric	-0.01990596Eh
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	-1074.41925376	Eh
Nuclear Repulsion	1400.23420724	Eh
Electronic Energy	-2474.65346100	Eh
One Electron Energy	-4249.35118552	Eh
Two Electron Energy	1774.69772451	Eh
Potential Energy	-2144.96864673	Eh
Kinetic Energy	1070.54939297	Eh
Virial Ratio	2.00361484
Dispersion correction	-0.019680588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.23670	14.18228	-1.05442
y	-4.67538	3.51577	-1.15961
z	-3.96257	4.23517	0.27260
μ [Debye]			4.04363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41925376	Eh
Final Single Point Energy	-1074.43893435
CPCM Dielectric	-0.01990596	Eh
Nuclear Repulsion	1400.23420724	Eh
Dispersion correction	-0.019680588	Eh

Report data

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