prosulfocarb_CONF130_octanol

Title:	prosulfocarb_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366034
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_CONF130_octanol
S	-0.066118	-1.364566	0.118317
O	-0.463379	0.876441	1.463952
N	-2.055972	0.394556	-0.063140
C	-2.795307	1.606968	0.272652
C	-2.585656	-0.404834	-1.158105
C	-2.292158	2.841677	-0.463003
C	-3.789382	-1.258115	-0.776886
C	-0.908640	0.152434	0.590669
C	-3.129703	4.066035	-0.128210
C	-3.509477	-2.307103	0.285874
C	1.420240	-1.286282	1.165225
C	2.629668	-0.783857	0.436387
C	2.836213	0.579603	0.234131
C	3.570916	-1.684516	-0.054269
C	3.962921	1.028945	-0.438157
C	4.698867	-1.236580	-0.728924
C	4.898675	0.122537	-0.921645
H	-2.764339	1.766610	1.350920
H	-3.842884	1.431580	0.020939
H	-1.797943	-1.031660	-1.577475
H	-2.866690	0.282609	-1.959977
H	-1.247608	3.024762	-0.201402
H	-2.319000	2.658773	-1.540798
H	-4.608278	-0.611253	-0.450169
H	-4.139758	-1.743347	-1.691572
H	-2.774330	4.946320	-0.664650
H	-4.177859	3.920059	-0.396752
H	-3.092073	4.295551	0.938444
H	-3.168263	-1.859757	1.220625
H	-4.413574	-2.874899	0.510804
H	-2.748163	-3.016899	-0.039874
H	1.186203	-0.680070	2.039595
H	1.578390	-2.308036	1.511523
H	2.115574	1.295483	0.609920
H	3.422358	-2.747727	0.095409
H	4.113784	2.091416	-0.581810
H	5.422184	-1.951178	-1.100843
H	5.779583	0.475120	-1.442847

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	1.819727
S1	C8	1.798402
O2	C8	1.218633
N3	C4	1.459217
N3	C5	1.455520
N3	C8	1.342557
C4	H18	1.090462
C4	H19	1.091576
C4	C6	1.522778
C5	H20	1.090538
C5	H21	1.092958
C5	C7	1.523933
C6	C9	1.520730
C6	H23	1.093534
C6	H22	1.092264
C7	H24	1.093510
C7	H25	1.093098
C7	C10	1.519270
C9	H28	1.091716
C9	H26	1.090394
C9	H27	1.091813
C10	H29	1.091011
C10	H30	1.091044
C10	H31	1.090652
C11	H33	1.090374
C11	H32	1.089399
C11	C12	1.498783
C12	C14	1.392077
C12	C13	1.393769
C13	H34	1.083061
C13	C15	1.386849
C14	C16	1.388553
C14	H35	1.083924
C15	C17	1.389594
C15	H36	1.082701
C16	C17	1.387178
C16	H37	1.082664
C17	H38	1.082573

Solvation input


CPCM Dielectric	-0.01932073Eh
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	-1074.42249272	Eh
Nuclear Repulsion	1331.06450627	Eh
Electronic Energy	-2405.48699900	Eh
One Electron Energy	-4110.74232010	Eh
Two Electron Energy	1705.25532110	Eh
Potential Energy	-2144.96913302	Eh
Kinetic Energy	1070.54664030	Eh
Virial Ratio	2.00362044
Dispersion correction	-0.016268817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.20347	18.17003	-1.03345
y	6.92511	-7.23688	-0.31177
z	-3.33841	2.30994	-1.02846
μ [Debye]			3.78971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42249272	Eh
Final Single Point Energy	-1074.43876154
CPCM Dielectric	-0.01932073	Eh
Nuclear Repulsion	1331.06450627	Eh
Dispersion correction	-0.016268817	Eh

Report data

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