thenylchlor_CONF24_octanol

Title:	thenylchlor_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365784
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_CONF24_octanol
Cl	4.066113	-2.237884	-0.599154
S	-2.545703	-2.040500	-0.067548
O	-2.126279	1.594740	1.085962
O	1.586237	-2.609380	0.823285
N	0.659712	-0.560015	0.551551
C	0.715633	0.742074	-0.026898
C	-0.485232	-0.842841	1.422963
C	1.223662	1.794115	0.748453
C	0.210098	0.958580	-1.311722
C	-1.793462	-0.710434	0.723403
C	1.623873	-1.489124	0.352675
C	1.196298	3.079391	0.222598
C	0.203060	2.263474	-1.803259
C	1.784006	1.555752	2.118428
C	-0.326396	-0.137108	-2.184409
C	-2.527026	0.433337	0.541664
C	0.680042	3.315434	-1.043183
C	2.778023	-1.017259	-0.522857
C	-3.693885	0.231502	-0.252957
C	-3.816882	-1.064180	-0.651926
C	-2.794977	2.777218	0.694677
H	-0.458983	-0.160448	2.274697
H	-0.358112	-1.843396	1.830905
H	1.585368	3.902672	0.809383
H	-0.186446	2.449617	-2.797385
H	2.439441	0.684554	2.155535
H	2.360107	2.418037	2.452716
H	0.993727	1.394493	2.855509
H	0.092230	-0.060173	-3.189232
H	-0.109845	-1.134900	-1.812611
H	-1.410715	-0.056425	-2.286520
H	0.661153	4.322303	-1.440725
H	2.439513	-0.826577	-1.541332
H	3.214325	-0.095676	-0.139910
H	-4.408244	0.999385	-0.514343
H	-4.611021	-1.491008	-1.245975
H	-2.774404	2.922196	-0.388606
H	-2.265764	3.603485	1.165258
H	-3.833717	2.792038	1.036580

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	1.776210
S2	C10	1.720624
S2	C20	1.706046
O3	C16	1.343769
O3	C21	1.413689
O4	C11	1.215674
N5	C6	1.425891
N5	C11	1.353662
N5	C7	1.466372
C6	C9	1.397574
C6	C8	1.402160
C7	H22	1.091696
C7	C10	1.489423
C7	H23	1.087974
C8	C14	1.499211
C8	C12	1.388959
C9	C13	1.394420
C9	C15	1.499980
C10	C16	1.370897
C11	C18	1.523573
C12	C17	1.387241
C12	H24	1.083275
C13	C17	1.382696
C13	H25	1.083813
C14	H27	1.089576
C14	H28	1.092627
C14	H26	1.090852
C15	H29	1.091254
C15	H31	1.092101
C15	H30	1.086608
C16	C19	1.426085
C17	H32	1.082673
C18	H34	1.089185
C18	H33	1.090064
C19	H35	1.080868
C19	C20	1.361285
C20	H36	1.079691
C21	H38	1.088223
C21	H39	1.093663
C21	H37	1.093135

Solvation input


CPCM Dielectric	-0.03010764Eh
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	-1684.24270019	Eh
Nuclear Repulsion	2069.11644322	Eh
Electronic Energy	-3753.35914342	Eh
One Electron Energy	-6423.32446230	Eh
Two Electron Energy	2669.96531888	Eh
Potential Energy	-3363.46142550	Eh
Kinetic Energy	1679.21872531	Eh
Virial Ratio	2.00299185
Dispersion correction	-0.025659529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.42348	9.57883	-1.84465
y	21.92988	-18.63044	3.29944
z	-0.00605	-0.73889	-0.74494
μ [Debye]			9.79301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.24270019	Eh
Final Single Point Energy	-1684.26835972
CPCM Dielectric	-0.03010764	Eh
Nuclear Repulsion	2069.11644322	Eh
Dispersion correction	-0.025659529	Eh

Report data

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