prosulfocarb_CONF70_octanol

Title:	prosulfocarb_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365970
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_CONF70_octanol
S	-0.187423	-1.111401	1.405816
O	-0.106417	1.494650	1.032790
N	-1.893639	0.473146	0.103682
C	-2.464456	1.752310	-0.303135
C	-2.644935	-0.717927	-0.261016
C	-3.307312	2.397374	0.789097
C	-2.450394	-1.132205	-1.715085
C	-0.741955	0.484031	0.792198
C	-3.902259	3.718191	0.328305
C	-1.023061	-1.505945	-2.079518
C	1.545481	-0.718242	1.797463
C	2.416562	-0.698008	0.577566
C	2.805563	-1.895670	-0.021238
C	2.827256	0.501906	0.004260
C	3.584203	-1.894723	-1.167847
C	3.605382	0.504497	-1.146833
C	3.985189	-0.691931	-1.736876
H	-3.080713	1.570616	-1.185434
H	-1.667943	2.426311	-0.619997
H	-3.701397	-0.509855	-0.076510
H	-2.392639	-1.545683	0.402021
H	-4.107918	1.711989	1.081042
H	-2.693397	2.558806	1.678352
H	-3.112779	-1.981722	-1.900581
H	-2.800903	-0.330932	-2.371932
H	-4.532973	3.587918	-0.553391
H	-4.518440	4.166304	1.108458
H	-3.122764	4.438432	0.072638
H	-0.958019	-1.782787	-3.132752
H	-0.331317	-0.676953	-1.923010
H	-0.662988	-2.351924	-1.493117
H	1.589675	0.216360	2.354094
H	1.848740	-1.516253	2.477547
H	2.494848	-2.838522	0.414415
H	2.540496	1.441558	0.457886
H	3.882619	-2.833866	-1.616351
H	3.916634	1.446350	-1.580671
H	4.593648	-0.689367	-2.632261

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	1.797063
S1	C11	1.819593
O2	C8	1.217844
N3	C8	1.341845
N3	C5	1.454684
N3	C4	1.458627
C4	H18	1.091438
C4	H19	1.090464
C4	C6	1.522985
C5	C7	1.524398
C5	H21	1.090161
C5	H20	1.092451
C6	C9	1.520148
C6	H23	1.092578
C6	H22	1.093597
C7	C10	1.519794
C7	H25	1.093775
C7	H24	1.093088
C9	H27	1.090469
C9	H28	1.091662
C9	H26	1.091860
C10	H29	1.090951
C10	H31	1.090504
C10	H30	1.090978
C11	H33	1.091468
C11	C12	1.499113
C11	H32	1.088702
C12	C13	1.394375
C12	C14	1.391813
C13	H34	1.084116
C13	C15	1.385999
C14	H35	1.082106
C14	C16	1.389425
C15	C17	1.389709
C15	H36	1.082681
C16	C17	1.387027
C16	H37	1.082673
C17	H38	1.082563

Solvation input


CPCM Dielectric	-0.01966707Eh
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	-1074.42217500	Eh
Nuclear Repulsion	1363.34159812	Eh
Electronic Energy	-2437.76377313	Eh
One Electron Energy	-4175.50520057	Eh
Two Electron Energy	1737.74142744	Eh
Potential Energy	-2144.97846489	Eh
Kinetic Energy	1070.55628988	Eh
Virial Ratio	2.00361110
Dispersion correction	-0.017697241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.75949	14.63195	-1.12754
y	5.94889	-6.67839	-0.72950
z	-8.83276	8.09591	-0.73685
μ [Debye]			3.89357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.422175	Eh
Final Single Point Energy	-1074.43987224
CPCM Dielectric	-0.01966707	Eh
Nuclear Repulsion	1363.34159812	Eh
Dispersion correction	-0.017697241	Eh

Report data

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