thenylchlor_CONF35_octanol

Title:	thenylchlor_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365780
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_CONF35_octanol
Cl	2.958576	-1.222608	1.437778
S	-1.942923	-2.174188	1.209958
O	-2.791353	1.377012	0.012746
O	0.596355	-2.775644	-0.344935
N	0.391019	-0.578916	-0.789196
C	0.966272	0.716934	-0.941555
C	-1.040916	-0.746520	-1.053211
C	1.040774	1.592217	0.142941
C	1.419455	1.084148	-2.217422
C	-1.888456	-0.797367	0.172980
C	1.110689	-1.676057	-0.478107
C	1.615181	2.846954	-0.069152
C	1.977314	2.343758	-2.387415
C	0.521299	1.263323	1.510839
C	1.321054	0.131478	-3.370887
C	-2.702866	0.194871	0.652324
C	2.078359	3.220705	-1.316192
C	2.607372	-1.510639	-0.295088
C	-3.382015	-0.162584	1.854198
C	-3.059337	-1.420878	2.258176
C	-3.712121	2.326998	0.513263
H	-1.180617	-1.641722	-1.660512
H	-1.357349	0.094598	-1.668439
H	1.691804	3.537307	0.762695
H	2.337378	2.639691	-3.365173
H	1.251631	1.533554	2.273710
H	-0.381807	1.839764	1.720120
H	0.277036	0.213028	1.640938
H	1.845556	-0.806500	-3.177286
H	0.284978	-0.126147	-3.599341
H	1.755230	0.567987	-4.269233
H	2.519477	4.199134	-1.458640
H	3.096790	-2.439166	-0.579198
H	3.041384	-0.690790	-0.860382
H	-4.069019	0.474008	2.393004
H	-3.424034	-1.935767	3.134441
H	-3.455432	2.656193	1.523749
H	-4.736829	1.945462	0.512944
H	-3.663309	3.187072	-0.151606

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	1.791405
S2	C10	1.724507
S2	C20	1.706639
O3	C16	1.346977
O3	C21	1.414498
O4	C11	1.221215
N5	C7	1.465685
N5	C6	1.425958
N5	C11	1.348488
C6	C8	1.395637
C6	C9	1.402875
C7	H23	1.089089
C7	C10	1.491460
C7	H22	1.090742
C8	C14	1.499723
C8	C12	1.396170
C9	C13	1.388064
C9	C15	1.499248
C10	C16	1.370245
C11	C18	1.516878
C12	C17	1.381786
C12	H24	1.083710
C13	C17	1.388080
C13	H25	1.083159
C14	H26	1.090129
C14	H27	1.091642
C14	H28	1.086144
C15	H29	1.091964
C15	H31	1.089070
C15	H30	1.091795
C16	C19	1.426015
C17	H32	1.082682
C18	H33	1.087387
C18	H34	1.086313
C19	C20	1.360376
C19	H35	1.080526
C20	H36	1.079794
C21	H39	1.088191
C21	H38	1.093433
C21	H37	1.093316

Solvation input


CPCM Dielectric	-0.02830730Eh
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	-1684.24242475	Eh
Nuclear Repulsion	2061.12919032	Eh
Electronic Energy	-3745.37161507	Eh
One Electron Energy	-6408.25668450	Eh
Two Electron Energy	2662.88506943	Eh
Potential Energy	-3363.46284675	Eh
Kinetic Energy	1679.22042200	Eh
Virial Ratio	2.00299068
Dispersion correction	-0.024067383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62463	7.02876	-0.59587
y	16.71377	-14.31880	2.39497
z	-8.67625	7.90071	-0.77553
μ [Debye]			6.57555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.24242475	Eh
Final Single Point Energy	-1684.26649213
CPCM Dielectric	-0.0283073	Eh
Nuclear Repulsion	2061.12919032	Eh
Dispersion correction	-0.024067383	Eh

Report data

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