thenylchlor_CONF4_octanol

Title:	thenylchlor_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365776
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_CONF4_octanol
Cl	3.785673	-1.012839	-1.241978
S	-2.254072	-1.449394	2.003466
O	-2.383960	0.708009	-1.165627
O	1.538325	-3.059059	0.250292
N	0.590361	-1.034687	-0.121062
C	0.719853	0.379138	-0.256954
C	-0.738438	-1.610177	-0.365035
C	0.705709	1.188635	0.884080
C	0.800714	0.930572	-1.542021
C	-1.809473	-0.935926	0.420802
C	1.634414	-1.845617	0.159681
C	0.785222	2.569216	0.716643
C	0.882336	2.313508	-1.665397
C	0.633663	0.642601	2.279964
C	0.761118	0.088589	-2.781819
C	-2.541420	0.162222	0.051891
C	0.871951	3.129436	-0.545428
C	2.990079	-1.188743	0.355096
C	-3.442051	0.605262	1.064331
C	-3.381980	-0.180535	2.173634
C	-2.890213	2.011588	-1.377853
H	-0.690484	-2.671214	-0.129198
H	-0.971473	-1.544180	-1.430039
H	0.780148	3.207715	1.592321
H	0.955543	2.753910	-2.652706
H	-0.270390	0.990389	2.782876
H	0.632228	-0.442677	2.325412
H	1.480608	0.995606	2.871391
H	-0.263341	-0.005719	-3.149255
H	1.344284	0.550746	-3.578109
H	1.148943	-0.916517	-2.631128
H	0.935458	4.204502	-0.657632
H	2.957874	-0.205150	0.815904
H	3.610748	-1.845567	0.960571
H	-4.106406	1.453044	0.976288
H	-3.963813	-0.079368	3.077364
H	-2.499398	2.726489	-0.649205
H	-3.983106	2.035559	-1.350517
H	-2.565532	2.313835	-2.371485

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	1.792919
S2	C10	1.722249
S2	C20	1.706205
O3	C21	1.414443
O3	C16	1.343513
O4	C11	1.220608
N5	C7	1.468475
N5	C11	1.351470
N5	C6	1.426231
C6	C8	1.399087
C6	C9	1.400720
C7	C10	1.489722
C7	H22	1.087988
C7	H23	1.092197
C8	C14	1.500612
C8	C12	1.392969
C9	C13	1.390826
C9	C15	1.499201
C10	C16	1.370318
C11	C18	1.519045
C12	C17	1.383543
C12	H24	1.083752
C13	C17	1.385704
C13	H25	1.083555
C14	H28	1.091657
C14	H26	1.091416
C14	H27	1.086230
C15	H30	1.089839
C15	H31	1.087821
C15	H29	1.092437
C16	C19	1.425642
C17	H32	1.082769
C18	H34	1.087772
C18	H33	1.086663
C19	H35	1.080673
C19	C20	1.360749
C20	H36	1.079580
C21	H37	1.093045
C21	H39	1.088152
C21	H38	1.093498

Solvation input


CPCM Dielectric	-0.02648365Eh
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	-1684.24018119	Eh
Nuclear Repulsion	2096.27100033	Eh
Electronic Energy	-3780.51118153	Eh
One Electron Energy	-6477.93945789	Eh
Two Electron Energy	2697.42827637	Eh
Potential Energy	-3363.46186642	Eh
Kinetic Energy	1679.22168522	Eh
Virial Ratio	2.00298858
Dispersion correction	-0.026647237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.29493	8.85626	-1.43867
y	15.08583	-12.27146	2.81437
z	-1.18817	1.65043	0.46226
μ [Debye]			8.11950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.24018119	Eh
Final Single Point Energy	-1684.26682843
CPCM Dielectric	-0.02648365	Eh
Nuclear Repulsion	2096.27100033	Eh
Dispersion correction	-0.026647237	Eh

Report data

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