thenylchlor_CONF37_octanol

Title:	thenylchlor_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365778
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_CONF37_octanol
Cl	2.931154	-1.280645	1.478819
S	-2.021848	-2.227747	1.126361
O	-2.711235	1.411327	0.106371
O	0.573089	-2.776043	-0.350690
N	0.396461	-0.573178	-0.774144
C	0.986517	0.717090	-0.918254
C	-1.035308	-0.724469	-1.051787
C	1.061380	1.589110	0.168773
C	1.448390	1.085208	-2.190989
C	-1.895988	-0.802354	0.164347
C	1.100695	-1.680759	-0.465571
C	1.638065	2.843636	-0.038760
C	2.009317	2.344078	-2.356207
C	0.541265	1.256832	1.535562
C	1.356131	0.134223	-3.346371
C	-2.682545	0.193773	0.681580
C	2.105848	3.219593	-1.283335
C	2.596499	-1.533503	-0.263163
C	-3.401874	-0.201480	1.847504
C	-3.138718	-1.492762	2.186150
C	-3.622033	2.361363	0.624467
H	-1.176985	-1.602688	-1.683105
H	-1.340542	0.134565	-1.647709
H	1.713517	3.531666	0.795128
H	2.375764	2.640492	-3.331467
H	0.259532	0.214180	1.650006
H	1.287407	1.486734	2.296318
H	-0.337460	1.863300	1.762411
H	1.881665	-0.803251	-3.151327
H	0.321261	-0.124556	-3.580122
H	1.793916	0.573191	-4.242130
H	2.548241	4.197940	-1.422373
H	3.079617	-2.462289	-0.557212
H	3.045673	-0.708870	-0.809319
H	-4.076173	0.431346	2.406377
H	-3.540401	-2.039136	3.026423
H	-4.657289	2.015759	0.557677
H	-3.516205	3.257120	0.015793
H	-3.400016	2.621244	1.662938

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	1.791768
S2	C10	1.724255
S2	C20	1.706093
O3	C16	1.346895
O3	C21	1.414406
O4	C11	1.221152
N5	C7	1.466266
N5	C6	1.426087
N5	C11	1.348295
C6	C8	1.395583
C6	C9	1.403101
C7	H23	1.089142
C7	C10	1.491918
C7	H22	1.090827
C8	C14	1.499680
C8	C12	1.396235
C9	C13	1.388053
C9	C15	1.499264
C10	C16	1.370573
C11	C18	1.516602
C12	C17	1.381713
C12	H24	1.083719
C13	C17	1.388128
C13	H25	1.083179
C14	H27	1.090107
C14	H28	1.091523
C14	H26	1.086091
C15	H29	1.092285
C15	H31	1.089373
C15	H30	1.092045
C16	C19	1.425846
C17	H32	1.082685
C18	H33	1.087433
C18	H34	1.086307
C19	C20	1.360640
C19	H35	1.080503
C20	H36	1.079784
C21	H38	1.088147
C21	H37	1.093461
C21	H39	1.093276

Solvation input


CPCM Dielectric	-0.02830820Eh
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	-1684.24248637	Eh
Nuclear Repulsion	2059.58624043	Eh
Electronic Energy	-3743.82872680	Eh
One Electron Energy	-6405.18710763	Eh
Two Electron Energy	2661.35838083	Eh
Potential Energy	-3363.45949998	Eh
Kinetic Energy	1679.21701362	Eh
Virial Ratio	2.00299275
Dispersion correction	-0.024040470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.19522	6.63497	-0.56025
y	16.98284	-14.57975	2.40309
z	-8.41693	7.66882	-0.74812
μ [Debye]			6.55390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.24248637	Eh
Final Single Point Energy	-1684.26652684
CPCM Dielectric	-0.0283082	Eh
Nuclear Repulsion	2059.58624043	Eh
Dispersion correction	-0.024040470	Eh

Report data

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