prosulfocarb_CONF47_octanol

Title:	prosulfocarb_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365983
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_CONF47_octanol
S	-0.072950	-1.497581	-0.103521
O	-0.259220	0.573338	-1.736006
N	-1.945449	0.378558	-0.242744
C	-2.612418	1.565088	-0.763846
C	-2.576449	-0.294207	0.879376
C	-2.133894	2.848767	-0.097693
C	-3.555652	-1.382371	0.458839
C	-0.792095	-0.008351	-0.807783
C	-2.861994	4.068963	-0.639709
C	-4.219025	-2.029854	1.663432
C	1.520242	-1.560511	-0.983726
C	2.618296	-0.835475	-0.266510
C	2.856652	0.519639	-0.485700
C	3.420474	-1.518291	0.644761
C	3.872694	1.175491	0.195094
C	4.437843	-0.864201	1.324945
C	4.666250	0.486847	1.102719
H	-3.684289	1.436782	-0.601269
H	-2.468193	1.619902	-1.843048
H	-3.095771	0.467273	1.465069
H	-1.815178	-0.703147	1.548098
H	-2.287391	2.774654	0.982689
H	-1.057982	2.957914	-0.254873
H	-4.315389	-0.950527	-0.198309
H	-3.028493	-2.139010	-0.127675
H	-3.940668	3.992045	-0.488768
H	-2.526450	4.979750	-0.142701
H	-2.686644	4.195297	-1.709756
H	-4.772097	-1.298516	2.255874
H	-4.922831	-2.804170	1.357660
H	-3.482382	-2.496867	2.319978
H	1.747508	-2.624026	-1.057757
H	1.369860	-1.189572	-1.996244
H	2.247749	1.066288	-1.193756
H	3.248395	-2.574048	0.821072
H	4.047342	2.228319	0.012387
H	5.054026	-1.411780	2.026810
H	5.460717	0.999024	1.630267

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	1.797487
S1	C11	1.821258
O2	C8	1.218161
N3	C5	1.452559
N3	C4	1.457480
N3	C8	1.341340
C4	H18	1.091696
C4	H19	1.090175
C4	C6	1.523344
C5	H21	1.092682
C5	H20	1.092055
C5	C7	1.523086
C6	H22	1.093746
C6	C9	1.520786
C6	H23	1.092797
C7	H25	1.092885
C7	H24	1.093404
C7	C10	1.519981
C9	H28	1.091654
C9	H27	1.090477
C9	H26	1.091896
C10	H31	1.091694
C10	H29	1.091665
C10	H30	1.090140
C11	H32	1.090043
C11	H33	1.088762
C11	C12	1.498599
C12	C14	1.392890
C12	C13	1.393267
C13	H34	1.082096
C13	C15	1.387791
C14	C16	1.387632
C14	H35	1.084122
C15	H36	1.082742
C15	C17	1.388433
C16	H37	1.082654
C16	C17	1.388123
C17	H38	1.082502

Solvation input


CPCM Dielectric	-0.01926694Eh
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	-1074.42410156	Eh
Nuclear Repulsion	1325.82378960	Eh
Electronic Energy	-2400.24789116	Eh
One Electron Energy	-4100.24928838	Eh
Two Electron Energy	1700.00139722	Eh
Potential Energy	-2144.97867693	Eh
Kinetic Energy	1070.55457538	Eh
Virial Ratio	2.00361451
Dispersion correction	-0.015693241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70090	18.63928	-1.06162
y	7.96320	-8.09286	-0.12966
z	4.71449	-3.70883	1.00566
μ [Debye]			3.73151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42410156	Eh
Final Single Point Energy	-1074.4397948
CPCM Dielectric	-0.01926694	Eh
Nuclear Repulsion	1325.8237896	Eh
Dispersion correction	-0.015693241	Eh

Report data

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