prosulfocarb_CONF182_octanol

Title:	prosulfocarb_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366018
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_CONF182_octanol
S	-0.227186	-1.759238	0.442328
O	-0.464496	0.507815	1.754182
N	-1.842684	0.325606	-0.022117
C	-2.358486	1.674716	0.206719
C	-2.410801	-0.417364	-1.136824
C	-1.390290	2.782923	-0.191656
C	-3.789001	-0.995941	-0.843224
C	-0.888181	-0.125906	0.804261
C	-0.872551	2.672035	-1.616132
C	-3.813460	-2.014767	0.283428
C	1.393555	-1.601071	1.258272
C	2.316672	-0.673751	0.524723
C	2.844955	-1.043822	-0.711493
C	2.649045	0.572029	1.047349
C	3.677224	-0.185790	-1.412255
C	3.479627	1.435884	0.343826
C	3.992543	1.062206	-0.888872
H	-2.651364	1.788894	1.251670
H	-3.272610	1.765639	-0.380281
H	-1.724380	-1.209210	-1.437840
H	-2.476111	0.260708	-1.989740
H	-1.923516	3.728920	-0.066252
H	-0.549443	2.816728	0.501822
H	-4.487688	-0.183316	-0.623899
H	-4.147795	-1.457428	-1.767074
H	-1.684540	2.673028	-2.344923
H	-0.220164	3.512336	-1.854903
H	-0.289165	1.762340	-1.765391
H	-4.825141	-2.393106	0.439344
H	-3.174304	-2.872026	0.064845
H	-3.482792	-1.584875	1.230609
H	1.254738	-1.308268	2.298215
H	1.784074	-2.621425	1.260314
H	2.600691	-2.012359	-1.131358
H	2.260002	0.872803	2.011319
H	4.081026	-0.489722	-2.369458
H	3.723222	2.403759	0.762650
H	4.636746	1.736262	-1.438786

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	1.821423
S1	C8	1.798801
O2	C8	1.217974
N3	C8	1.340835
N3	C4	1.462366
N3	C5	1.455106
C4	C6	1.524542
C4	H18	1.091209
C4	H19	1.090165
C5	H20	1.090323
C5	C7	1.523282
C5	H21	1.091564
C6	H23	1.090449
C6	H22	1.093145
C6	C9	1.519698
C7	H24	1.093904
C7	H25	1.093253
C7	C10	1.519194
C9	H26	1.091084
C9	H27	1.090287
C9	H28	1.090946
C10	H31	1.091467
C10	H29	1.091306
C10	H30	1.091417
C11	H33	1.092534
C11	H32	1.089259
C11	C12	1.500054
C12	C13	1.394369
C12	C14	1.391250
C13	C15	1.385625
C13	H34	1.083520
C14	C16	1.389625
C14	H35	1.082154
C15	H36	1.082436
C15	C17	1.389550
C16	H37	1.082374
C16	C17	1.386457
C17	H38	1.082476

Solvation input


CPCM Dielectric	-0.01968222Eh
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	-1074.42018744	Eh
Nuclear Repulsion	1384.94398044	Eh
Electronic Energy	-2459.36416788	Eh
One Electron Energy	-4218.75791874	Eh
Two Electron Energy	1759.39375087	Eh
Potential Energy	-2144.98426809	Eh
Kinetic Energy	1070.56408065	Eh
Virial Ratio	2.00360194
Dispersion correction	-0.018520764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.89862	13.09892	-0.79970
y	6.70652	-6.71851	-0.01199
z	-7.39253	6.07252	-1.32002
μ [Debye]			3.92303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42018744	Eh
Final Single Point Energy	-1074.4387082
CPCM Dielectric	-0.01968222	Eh
Nuclear Repulsion	1384.94398044	Eh
Dispersion correction	-0.018520764	Eh

Report data

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