prosulfocarb_CONF79_octanol

Title:	prosulfocarb_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365967
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_CONF79_octanol
S	-0.050454	-1.345747	0.402703
O	-0.341915	1.001904	1.595045
N	-1.990098	0.441249	0.152169
C	-2.749688	1.647403	0.461259
C	-2.552184	-0.453131	-0.847579
C	-2.348274	2.841127	-0.394228
C	-3.492532	-1.502403	-0.270490
C	-0.830400	0.226726	0.791834
C	-3.194729	4.064609	-0.079949
C	-4.062846	-2.393059	-1.362295
C	1.513996	-1.207076	1.320920
C	2.655043	-0.750285	0.462701
C	3.543362	-1.678966	-0.072674
C	2.845675	0.601129	0.179681
C	4.602676	-1.269544	-0.871694
C	3.903177	1.011812	-0.617944
C	4.786417	0.077974	-1.145724
H	-2.641970	1.884586	1.519964
H	-3.804999	1.414360	0.304177
H	-1.749499	-0.928166	-1.415931
H	-3.089009	0.166455	-1.569598
H	-1.292405	3.068181	-0.228975
H	-2.451655	2.580881	-1.451342
H	-2.959027	-2.109590	0.465050
H	-4.304785	-1.004302	0.266060
H	-4.255124	3.874607	-0.256754
H	-3.083876	4.369710	0.962294
H	-2.906161	4.913059	-0.701009
H	-4.743387	-3.137646	-0.948690
H	-4.620784	-1.813237	-2.100254
H	-3.273265	-2.928817	-1.892613
H	1.349786	-0.547380	2.172035
H	1.703076	-2.205800	1.715351
H	3.408468	-2.733337	0.139666
H	2.165546	1.338170	0.588355
H	5.286119	-2.005072	-1.276881
H	4.041187	2.065529	-0.824902
H	5.613962	0.400136	-1.764837

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	1.819301
S1	C8	1.797890
O2	C8	1.218469
N3	C4	1.458534
N3	C5	1.454425
N3	C8	1.341675
C4	H18	1.090282
C4	H19	1.092092
C4	C6	1.522488
C5	H20	1.092239
C5	C7	1.522583
C5	H21	1.092419
C6	C9	1.520581
C6	H23	1.093575
C6	H22	1.092576
C7	H24	1.092851
C7	H25	1.093501
C7	C10	1.520054
C9	H27	1.091625
C9	H28	1.090346
C9	H26	1.091695
C10	H29	1.090236
C10	H31	1.091656
C10	H30	1.091820
C11	H33	1.090310
C11	H32	1.089294
C11	C12	1.499062
C12	C13	1.392187
C12	C14	1.393830
C13	C15	1.388598
C13	H34	1.083966
C14	H35	1.082968
C14	C16	1.386786
C15	C17	1.387320
C15	H36	1.082715
C16	C17	1.389503
C16	H37	1.082681
C17	H38	1.082553

Solvation input


CPCM Dielectric	-0.01947983Eh
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	-1074.42401275	Eh
Nuclear Repulsion	1320.65438243	Eh
Electronic Energy	-2395.07839518	Eh
One Electron Energy	-4089.84589545	Eh
Two Electron Energy	1694.76750027	Eh
Potential Energy	-2144.97079664	Eh
Kinetic Energy	1070.54678388	Eh
Virial Ratio	2.00362173
Dispersion correction	-0.015562291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18804	19.13951	-1.04853
y	6.27608	-6.66154	-0.38546
z	-6.27509	5.31655	-0.95853
μ [Debye]			3.74153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42401275	Eh
Final Single Point Energy	-1074.43957504
CPCM Dielectric	-0.01947983	Eh
Nuclear Repulsion	1320.65438243	Eh
Dispersion correction	-0.015562291	Eh

Report data

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