prosulfocarb_CONF264_octanol

Title:	prosulfocarb_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366001
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_CONF264_octanol
S	0.180210	-0.193080	-0.084201
O	-0.784823	1.634506	1.537473
N	-2.338668	0.590067	0.253413
C	-3.448686	1.340582	0.830646
C	-2.676396	-0.415337	-0.740637
C	-3.926627	2.490236	-0.048045
C	-2.929666	-1.795600	-0.149180
C	-1.087748	0.815285	0.687801
C	-2.865865	3.539453	-0.340210
C	-3.337616	-2.793206	-1.220578
C	1.649853	0.456272	0.776385
C	2.845804	-0.289748	0.263529
C	3.578665	0.201981	-0.813198
C	3.234583	-1.490864	0.851190
C	4.689597	-0.484345	-1.283034
C	4.344863	-2.178768	0.383159
C	5.076125	-1.676264	-0.685095
H	-3.154699	1.712577	1.810859
H	-4.270629	0.640245	0.996455
H	-1.898929	-0.461502	-1.507689
H	-3.571245	-0.069429	-1.262130
H	-4.324315	2.096415	-0.987863
H	-4.773872	2.954104	0.464303
H	-2.030793	-2.146845	0.362927
H	-3.714162	-1.724401	0.609303
H	-2.468339	3.977930	0.576445
H	-2.028296	3.125703	-0.904030
H	-3.282852	4.351588	-0.937510
H	-3.513435	-3.780366	-0.792453
H	-4.256225	-2.485474	-1.723992
H	-2.563882	-2.899670	-1.983314
H	1.740644	1.523022	0.577007
H	1.529271	0.311097	1.848966
H	3.283039	1.133780	-1.281025
H	2.669658	-1.884841	1.688052
H	5.255385	-0.085783	-2.115488
H	4.641505	-3.106576	0.855489
H	5.944882	-2.210123	-1.048529

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	1.794576
S1	C11	1.822668
O2	C8	1.218536
N3	C4	1.458976
N3	C5	1.453627
N3	C8	1.343211
C4	H18	1.088865
C4	H19	1.092499
C4	C6	1.523886
C5	C7	1.522857
C5	H21	1.091953
C5	H20	1.093140
C6	H23	1.093388
C6	H22	1.093850
C6	C9	1.520340
C7	H25	1.093526
C7	H24	1.092520
C7	C10	1.519715
C9	H27	1.091148
C9	H28	1.090967
C9	H26	1.091121
C10	H29	1.090270
C10	H31	1.091680
C10	H30	1.091772
C11	H33	1.089057
C11	H32	1.089013
C11	C12	1.499955
C12	C14	1.392542
C12	C13	1.392201
C13	H34	1.083746
C13	C15	1.387789
C14	C16	1.387439
C14	H35	1.083834
C15	C17	1.388382
C15	H36	1.082565
C16	H37	1.082552
C16	C17	1.388676
C17	H38	1.082510

Solvation input


CPCM Dielectric	-0.02074177Eh
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	-1074.42368913	Eh
Nuclear Repulsion	1315.38173110	Eh
Electronic Energy	-2389.80542023	Eh
One Electron Energy	-4079.20776942	Eh
Two Electron Energy	1689.40234918	Eh
Potential Energy	-2144.96949962	Eh
Kinetic Energy	1070.54581049	Eh
Virial Ratio	2.00362234
Dispersion correction	-0.015665260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.63596	18.67921	-0.95675
y	0.80217	-1.53647	-0.73430
z	-4.65247	3.84245	-0.81001
μ [Debye]			3.69277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42368913	Eh
Final Single Point Energy	-1074.43935439
CPCM Dielectric	-0.02074177	Eh
Nuclear Repulsion	1315.3817311	Eh
Dispersion correction	-0.015665260	Eh

Report data

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