prosulfocarb_CONF118_octanol

Title:	prosulfocarb_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366039
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_CONF118_octanol
S	-0.033934	-1.221700	-0.522089
O	-0.321027	1.270885	-1.375502
N	-2.018185	0.480487	-0.105974
C	-2.798419	1.699598	-0.281259
C	-2.583987	-0.547566	0.752312
C	-2.470223	2.777170	0.743144
C	-3.463023	-1.550058	0.015558
C	-0.827626	0.380251	-0.716639
C	-3.346506	4.006112	0.558617
C	-4.017109	-2.598801	0.966978
C	1.524653	-0.968143	-1.424346
C	2.685002	-0.679865	-0.520894
C	3.573831	-1.696385	-0.183580
C	2.891939	0.594968	0.003045
C	4.651599	-1.448219	0.655906
C	3.968871	0.845071	0.840238
C	4.852253	-0.175437	1.170385
H	-3.851814	1.421966	-0.203850
H	-2.655572	2.080253	-1.293035
H	-3.168462	-0.039964	1.523008
H	-1.785969	-1.063948	1.290967
H	-2.605633	2.373651	1.750571
H	-1.417243	3.055000	0.655104
H	-4.282683	-1.020745	-0.477985
H	-2.882993	-2.033991	-0.773921
H	-4.406233	3.758708	0.649058
H	-3.122886	4.766344	1.307556
H	-3.197211	4.459588	-0.423162
H	-4.627067	-2.145932	1.750955
H	-4.642795	-3.319857	0.440682
H	-3.213951	-3.155261	1.454218
H	1.688992	-1.893808	-1.976256
H	1.366878	-0.177624	-2.157141
H	3.423394	-2.692383	-0.584055
H	2.209685	1.397917	-0.247842
H	5.334241	-2.250511	0.905972
H	4.120941	1.841446	1.235693
H	5.693189	0.022094	1.822823

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	1.818668
S1	C8	1.798345
O2	C8	1.218184
N3	C4	1.457985
N3	C5	1.453850
N3	C8	1.341786
C4	H19	1.090410
C4	H18	1.092114
C4	C6	1.522588
C5	H21	1.092535
C5	H20	1.092357
C5	C7	1.523319
C6	C9	1.520599
C6	H22	1.093651
C6	H23	1.092569
C7	H25	1.092659
C7	H24	1.093435
C7	C10	1.520550
C9	H27	1.090352
C9	H26	1.091975
C9	H28	1.091705
C10	H31	1.091839
C10	H29	1.091677
C10	H30	1.090134
C11	H32	1.090169
C11	H33	1.089404
C11	C12	1.498579
C12	C13	1.391801
C12	C14	1.393748
C13	C15	1.388491
C13	H34	1.083985
C14	H35	1.083117
C14	C16	1.386804
C15	C17	1.387417
C15	H36	1.082684
C16	C17	1.389531
C16	H37	1.082716
C17	H38	1.082528

Solvation input


CPCM Dielectric	-0.01946456Eh
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	-1074.42365042	Eh
Nuclear Repulsion	1318.00205458	Eh
Electronic Energy	-2392.42570500	Eh
One Electron Energy	-4084.52722825	Eh
Two Electron Energy	1692.10152325	Eh
Potential Energy	-2144.97164847	Eh
Kinetic Energy	1070.54799804	Eh
Virial Ratio	2.00362025
Dispersion correction	-0.015481677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.60241	19.50964	-1.09277
y	5.02919	-5.57669	-0.54750
z	6.43181	-5.61285	0.81895
μ [Debye]			3.73963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42365042	Eh
Final Single Point Energy	-1074.4391321
CPCM Dielectric	-0.01946456	Eh
Nuclear Repulsion	1318.00205458	Eh
Dispersion correction	-0.015481677	Eh

Report data

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