prosulfocarb_CONF5_octanol

Title:	prosulfocarb_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365982
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_CONF5_octanol
S	-0.150950	-1.456619	-0.042773
O	-0.427123	0.404123	-1.896142
N	-2.052431	0.369958	-0.316551
C	-2.773636	1.486481	-0.919031
C	-2.655298	-0.230763	0.863067
C	-2.511330	2.815018	-0.219850
C	-3.573974	-1.403088	0.543420
C	-0.917370	-0.067144	-0.885437
C	-1.054323	3.249772	-0.222280
C	-4.196838	-1.983471	1.802277
C	1.438709	-1.561527	-0.922702
C	2.517440	-0.750375	-0.269362
C	2.648597	0.614742	-0.519650
C	3.402104	-1.354548	0.619982
C	3.637268	1.355154	0.111113
C	4.393232	-0.614945	1.250998
C	4.511653	0.744688	1.001010
H	-3.839875	1.253252	-0.876081
H	-2.511386	1.554328	-1.973270
H	-3.224031	0.551815	1.368962
H	-1.878442	-0.530008	1.570334
H	-3.122863	3.569573	-0.722080
H	-2.879233	2.767501	0.809252
H	-4.359709	-1.068145	-0.139439
H	-3.012541	-2.178874	0.017156
H	-0.419483	2.553360	0.328666
H	-0.658367	3.333022	-1.235435
H	-0.946075	4.225763	0.253042
H	-4.850508	-2.823397	1.565592
H	-3.433646	-2.346803	2.493121
H	-4.795837	-1.240847	2.332808
H	1.693041	-2.622011	-0.908954
H	1.278182	-1.279920	-1.961657
H	1.976667	1.104198	-1.212556
H	3.317007	-2.416227	0.821072
H	3.725699	2.414253	-0.095410
H	5.072955	-1.103002	1.937947
H	5.281951	1.324973	1.492578

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	1.796698
S1	C11	1.819972
O2	C8	1.218179
N3	C8	1.342778
N3	C4	1.459364
N3	C5	1.454583
C4	H19	1.088484
C4	H18	1.092294
C4	C6	1.524031
C5	C7	1.523314
C5	H21	1.092373
C5	H20	1.091703
C6	C9	1.520489
C6	H23	1.093920
C6	H22	1.093417
C7	H25	1.092705
C7	H24	1.093555
C7	C10	1.519712
C9	H28	1.090966
C9	H27	1.090960
C9	H26	1.091583
C10	H29	1.090312
C10	H30	1.091667
C10	H31	1.091675
C11	H32	1.090642
C11	H33	1.088347
C11	C12	1.499494
C12	C14	1.392332
C12	C13	1.394055
C13	C15	1.386918
C13	H34	1.082209
C14	C16	1.388355
C14	H35	1.083901
C15	C17	1.388933
C15	H36	1.082665
C16	H37	1.082646
C16	C17	1.387487
C17	H38	1.082464

Solvation input


CPCM Dielectric	-0.01924474Eh
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	-1074.42308628	Eh
Nuclear Repulsion	1348.89283057	Eh
Electronic Energy	-2423.31591685	Eh
One Electron Energy	-4146.44298465	Eh
Two Electron Energy	1723.12706779	Eh
Potential Energy	-2144.97650081	Eh
Kinetic Energy	1070.55341452	Eh
Virial Ratio	2.00361465
Dispersion correction	-0.016976208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.53596	15.46725	-1.06872
y	6.68321	-6.70182	-0.01861
z	5.74095	-4.68588	1.05507
μ [Debye]			3.81751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42308628	Eh
Final Single Point Energy	-1074.44006249
CPCM Dielectric	-0.01924474	Eh
Nuclear Repulsion	1348.89283057	Eh
Dispersion correction	-0.016976208	Eh

Report data

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