thenylchlor_CONF12_octanol

Title:	thenylchlor_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365787
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
thenylchlor_CONF12_octanol
Cl	3.854887	-1.165422	-0.286247
S	-2.607107	0.172385	-1.232689
O	-2.055444	-0.580404	2.486379
O	1.306792	-2.413683	1.653444
N	0.557474	-0.862188	0.185016
C	0.781064	0.298443	-0.610268
C	-0.744088	-1.522365	0.027507
C	0.659211	1.569727	-0.039469
C	1.036546	0.132043	-1.977521
C	-1.883338	-0.570607	0.139727
C	1.487640	-1.394001	1.007880
C	0.808228	2.680785	-0.865749
C	1.169877	1.267847	-2.768734
C	0.397110	1.794626	1.420918
C	1.144550	-1.221653	-2.614792
C	-2.482270	-0.134033	1.292015
C	1.055119	2.534442	-2.219147
C	2.825432	-0.680785	1.098300
C	-3.534254	0.799727	1.061020
C	-3.704361	1.050037	-0.266448
C	-2.749685	-0.141799	3.638238
H	-0.828601	-2.289185	0.795253
H	-0.773802	-2.044469	-0.931755
H	0.720933	3.672273	-0.437031
H	1.369773	1.154557	-3.827567
H	0.238510	0.878360	1.983047
H	1.234548	2.321536	1.883628
H	-0.484128	2.422413	1.560801
H	1.831066	-1.191194	-3.460606
H	1.501116	-1.988091	-1.929750
H	0.178078	-1.552056	-3.003281
H	1.162192	3.409118	-2.848052
H	2.758269	0.403168	1.094994
H	3.328232	-1.001097	2.006784
H	-4.138607	1.259694	1.829640
H	-4.430843	1.708418	-0.718826
H	-2.677569	0.940984	3.771160
H	-2.276946	-0.627100	4.489530
H	-3.803964	-0.429935	3.615068

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.792100
S2	C20	1.705245
S2	C10	1.720292
O3	C16	1.344594
O3	C21	1.414611
O4	C11	1.220332
N5	C6	1.424617
N5	C11	1.350977
N5	C7	1.467892
C6	C8	1.398865
C6	C9	1.400836
C7	H22	1.088388
C7	C10	1.488733
C7	H23	1.092547
C8	C12	1.392621
C8	C14	1.500669
C9	C15	1.500091
C9	C13	1.390628
C10	C16	1.370067
C11	C18	1.518730
C12	H24	1.083729
C12	C17	1.383495
C13	H25	1.083476
C13	C17	1.385452
C14	H28	1.090992
C14	H26	1.086594
C14	H27	1.092262
C15	H30	1.088048
C15	H29	1.089786
C15	H31	1.092775
C16	C19	1.425460
C17	H32	1.082610
C18	H34	1.086624
C18	H33	1.086037
C19	C20	1.361530
C19	H35	1.080550
C20	H36	1.079763
C21	H38	1.087979
C21	H39	1.093190
C21	H37	1.093292

Solvation input


CPCM Dielectric	-0.02856400Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1684.24059582	Eh
Nuclear Repulsion	2082.10477509	Eh
Electronic Energy	-3766.34537091	Eh
One Electron Energy	-6449.87313592	Eh
Two Electron Energy	2683.52776501	Eh
Potential Energy	-3363.46551728	Eh
Kinetic Energy	1679.22492146	Eh
Virial Ratio	2.00298690
Dispersion correction	-0.025321288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83274	8.37577	-1.45697
y	8.65236	-6.42059	2.23178
z	5.75487	-5.57203	0.18284
μ [Debye]			6.79047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.24059582	Eh
Final Single Point Energy	-1684.26591711
CPCM Dielectric	-0.028564	Eh
Nuclear Repulsion	2082.10477509	Eh
Dispersion correction	-0.025321288	Eh

Report data

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