orbencarb_CONF45_octanol

Title:	orbencarb_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367225
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF45_octanol
Cl	-3.512359	-1.471227	-1.287601
S	0.791192	-1.340043	0.852316
O	1.162834	0.221477	-1.239294
N	2.941317	0.055242	0.154153
C	3.758811	0.943369	-0.665784
C	3.558412	-0.477556	1.359715
C	1.689573	-0.220812	-0.235740
C	4.566183	0.192880	-1.709221
C	3.354441	0.412787	2.572203
C	-0.806499	-1.354902	0.017473
C	-1.684015	-0.146285	0.220051
C	-2.957496	-0.116866	-0.349847
C	-1.299946	0.967832	0.958999
C	-3.813431	0.961681	-0.195243
C	-2.141839	2.057135	1.125338
C	-3.401549	2.056521	0.548388
H	3.121493	1.689504	-1.137749
H	4.424057	1.485770	0.007733
H	3.197120	-1.488574	1.555018
H	4.623750	-0.592144	1.153976
H	5.215506	0.882723	-2.249941
H	5.200798	-0.567495	-1.251049
H	3.917707	-0.297054	-2.436106
H	3.855001	-0.016047	3.440979
H	3.770743	1.407596	2.406966
H	2.297240	0.523438	2.815017
H	-1.301119	-2.245167	0.413900
H	-0.644320	-1.544647	-1.044097
H	-0.324649	0.984807	1.427465
H	-4.794066	0.946467	-0.651848
H	-1.807341	2.906013	1.707077
H	-4.066048	2.901532	0.671061

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	C12	1.738260
S2	C7	1.801009
S2	C10	1.802720
O3	C7	1.216632
N4	C7	1.339808
N4	C6	1.455356
N4	C5	1.459234
C5	C8	1.517842
C5	H18	1.091044
C5	H17	1.088872
C6	H20	1.091056
C6	H19	1.091253
C6	C9	1.518039
C8	H21	1.090817
C8	H23	1.090375
C8	H22	1.091251
C9	H25	1.090988
C9	H26	1.090356
C9	H24	1.090519
C10	H27	1.092875
C10	C11	1.507258
C10	H28	1.090521
C11	C12	1.395494
C11	C13	1.390974
C12	C14	1.385565
C13	H29	1.082106
C13	C15	1.386735
C14	H30	1.081834
C14	C16	1.386113
C15	H31	1.082083
C15	C16	1.385547
C16	H32	1.081966

Solvation input


CPCM Dielectric	-0.02081021Eh
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	-1455.39864867	Eh
Nuclear Repulsion	1334.40437174	Eh
Electronic Energy	-2789.80302041	Eh
One Electron Energy	-4648.03245395	Eh
Two Electron Energy	1858.22943354	Eh
Potential Energy	-2906.72554678	Eh
Kinetic Energy	1451.32689810	Eh
Virial Ratio	2.00280554
Dispersion correction	-0.014282196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.89730	-28.34504	1.55226
y	9.64369	-9.15154	0.49215
z	7.31405	-5.91947	1.39459
μ [Debye]			5.44952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39864867	Eh
Final Single Point Energy	-1455.41293087
CPCM Dielectric	-0.02081021	Eh
Nuclear Repulsion	1334.40437174	Eh
Dispersion correction	-0.014282196	Eh

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