prosulfocarb_CONF111_octanol

Title:	prosulfocarb_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366044
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_CONF111_octanol
S	0.127208	0.722144	-1.333289
O	-0.221013	1.434602	1.183174
N	-2.027712	0.483601	0.222853
C	-2.825139	0.716935	1.426196
C	-2.656517	-0.264955	-0.855594
C	-3.274860	2.163054	1.601833
C	-2.718688	-1.765521	-0.593406
C	-0.755846	0.910674	0.222159
C	-4.099813	2.697304	0.441375
C	-1.363349	-2.442698	-0.466895
C	1.818951	1.145087	-0.810814
C	2.593908	-0.045650	-0.331272
C	2.564090	-0.440356	1.004988
C	3.354168	-0.789119	-1.231079
C	3.274680	-1.555418	1.427162
C	4.066178	-1.903346	-0.810223
C	4.026603	-2.292062	0.521869
H	-2.272663	0.385218	2.307101
H	-3.702656	0.073007	1.353727
H	-2.146476	-0.069445	-1.799443
H	-3.667201	0.125943	-0.985931
H	-3.864200	2.205566	2.522110
H	-2.408350	2.805718	1.768049
H	-3.310313	-1.951863	0.307605
H	-3.280009	-2.213662	-1.417544
H	-3.534029	2.700784	-0.492273
H	-5.004151	2.105909	0.282910
H	-4.412176	3.725661	0.629733
H	-0.770956	-2.332225	-1.375622
H	-0.777000	-2.037680	0.359882
H	-1.486308	-3.510690	-0.280517
H	2.281159	1.572000	-1.701755
H	1.766175	1.934636	-0.062953
H	1.985864	0.127530	1.722257
H	3.392269	-0.490715	-2.272555
H	3.242973	-1.847486	2.469321
H	4.655332	-2.465924	-1.523431
H	4.581402	-3.160614	0.853320

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	1.820400
S1	C8	1.798540
O2	C8	1.218235
N3	C4	1.462316
N3	C5	1.455603
N3	C8	1.341654
C4	H18	1.091448
C4	C6	1.524584
C4	H19	1.090840
C5	C7	1.524568
C5	H20	1.090512
C5	H21	1.091454
C6	H22	1.093636
C6	H23	1.091551
C6	C9	1.520734
C7	H24	1.093876
C7	C10	1.520368
C7	H25	1.093213
C9	H28	1.091131
C9	H26	1.091706
C9	H27	1.092102
C10	H30	1.091515
C10	H31	1.091083
C10	H29	1.090375
C11	H33	1.088792
C11	H32	1.090718
C11	C12	1.499458
C12	C13	1.393654
C12	C14	1.392980
C13	H34	1.082273
C13	C15	1.387996
C14	C16	1.387653
C14	H35	1.084052
C15	C17	1.388376
C15	H36	1.082776
C16	C17	1.388213
C16	H37	1.082711
C17	H38	1.082610

Solvation input


CPCM Dielectric	-0.01887091Eh
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	-1074.42106158	Eh
Nuclear Repulsion	1363.35477401	Eh
Electronic Energy	-2437.77583560	Eh
One Electron Energy	-4175.45347209	Eh
Two Electron Energy	1737.67763649	Eh
Potential Energy	-2144.96520400	Eh
Kinetic Energy	1070.54414242	Eh
Virial Ratio	2.00362145
Dispersion correction	-0.017910152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.69757	16.55204	-1.14553
y	-2.49366	1.75915	-0.73451
z	2.51246	-3.08319	-0.57074
μ [Debye]			3.75076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42106158	Eh
Final Single Point Energy	-1074.43897174
CPCM Dielectric	-0.01887091	Eh
Nuclear Repulsion	1363.35477401	Eh
Dispersion correction	-0.017910152	Eh

Report data

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