prosulfocarb_CONF6_octanol

Title:	prosulfocarb_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365976
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_CONF6_octanol
S	-0.145607	-1.338169	0.406464
O	-0.464179	0.940101	1.709450
N	-2.083984	0.456335	0.198352
C	-2.844038	1.665595	0.499076
C	-2.658739	-0.445290	-0.788902
C	-2.635855	2.778334	-0.521154
C	-3.545091	-1.528085	-0.186845
C	-0.941206	0.210002	0.859013
C	-1.196561	3.250945	-0.649166
C	-4.119409	-2.434661	-1.263754
C	1.422826	-1.204861	1.318197
C	2.535437	-0.651698	0.479089
C	2.666871	0.720158	0.268624
C	3.452272	-1.511911	-0.118438
C	3.692029	1.216631	-0.522393
C	4.479924	-1.016221	-0.909996
C	4.601858	0.350189	-1.115535
H	-2.580171	2.014091	1.496036
H	-3.900979	1.391569	0.533428
H	-1.865922	-0.888755	-1.395810
H	-3.245180	0.163306	-1.480087
H	-3.006281	2.457323	-1.499061
H	-3.273569	3.613558	-0.219032
H	-2.971431	-2.121827	0.529032
H	-4.356343	-1.058949	0.376749
H	-1.127522	4.078759	-1.356394
H	-0.799029	3.600510	0.304818
H	-0.538810	2.461101	-1.016275
H	-3.329038	-2.935472	-1.826184
H	-4.753240	-3.208471	-0.829717
H	-4.727898	-1.874994	-1.976863
H	1.246365	-0.612329	2.214573
H	1.651559	-2.221328	1.639984
H	1.966303	1.406160	0.728240
H	3.364154	-2.580827	0.037942
H	3.782945	2.284723	-0.674196
H	5.186049	-1.699674	-1.364464
H	5.402590	0.739375	-1.731354

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	1.798503
S1	C11	1.819068
O2	C8	1.218131
N3	C8	1.342794
N3	C4	1.459598
N3	C5	1.455315
C4	H18	1.088579
C4	H19	1.092426
C4	C6	1.523941
C5	H21	1.091805
C5	C7	1.523331
C5	H20	1.092500
C6	H23	1.093415
C6	C9	1.520301
C6	H22	1.093876
C7	H24	1.092747
C7	H25	1.093552
C7	C10	1.520347
C9	H26	1.090969
C9	H28	1.091448
C9	H27	1.091015
C10	H30	1.090372
C10	H29	1.091708
C10	H31	1.091792
C11	H33	1.090445
C11	H32	1.088909
C11	C12	1.499331
C12	C14	1.391974
C12	C13	1.394116
C13	H34	1.082886
C13	C15	1.386774
C14	C16	1.388647
C14	H35	1.083882
C15	C17	1.389362
C15	H36	1.082650
C16	C17	1.387152
C16	H37	1.082710
C17	H38	1.082530

Solvation input


CPCM Dielectric	-0.01930678Eh
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	-1074.42311410	Eh
Nuclear Repulsion	1344.89765951	Eh
Electronic Energy	-2419.32077361	Eh
One Electron Energy	-4138.43010554	Eh
Two Electron Energy	1719.10933192	Eh
Potential Energy	-2144.96979448	Eh
Kinetic Energy	1070.54668038	Eh
Virial Ratio	2.00362099
Dispersion correction	-0.016792382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.75894	15.68371	-1.07523
y	4.72335	-5.05009	-0.32674
z	-7.32240	6.32979	-0.99262
μ [Debye]			3.81115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4231141	Eh
Final Single Point Energy	-1074.43990648
CPCM Dielectric	-0.01930678	Eh
Nuclear Repulsion	1344.89765951	Eh
Dispersion correction	-0.016792382	Eh

Report data

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