orbencarb_CONF20_octanol

Title:	orbencarb_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367241
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_CONF20_octanol
Cl	-2.569496	-1.987700	-0.298988
S	0.634821	-1.138051	0.701649
O	1.661963	1.202615	1.376654
N	3.052898	-0.160034	0.218720
C	4.164290	0.777569	0.349324
C	3.231613	-1.327934	-0.634617
C	1.879825	0.156552	0.793319
C	4.255272	1.804722	-0.765331
C	2.703207	-1.156669	-2.049933
C	-0.768597	-0.304519	1.502168
C	-1.647439	0.421225	0.533494
C	-2.513907	-0.253150	-0.325790
C	-1.631638	1.812302	0.465292
C	-3.341469	0.418805	-1.210514
C	-2.450631	2.502155	-0.415787
C	-3.307360	1.804435	-1.253689
H	4.083098	1.280179	1.311768
H	5.080187	0.186049	0.386846
H	4.300474	-1.539142	-0.663096
H	2.779201	-2.203873	-0.163829
H	3.344751	2.401014	-0.835496
H	5.085014	2.485252	-0.567103
H	4.437353	1.340715	-1.734938
H	2.836983	-2.085779	-2.605729
H	1.640056	-0.916237	-2.059925
H	3.234898	-0.370967	-2.585765
H	-0.383587	0.370343	2.264013
H	-1.311654	-1.095073	2.020598
H	-0.967699	2.360305	1.121526
H	-4.008761	-0.132914	-1.859349
H	-2.419966	3.583352	-0.445276
H	-3.954962	2.332077	-1.941619

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	1.735647
S2	C10	1.818018
S2	C7	1.798454
O3	C7	1.217371
N4	C7	1.344058
N4	C6	1.457434
N4	C5	1.459914
C5	H18	1.090950
C5	H17	1.088810
C5	C8	1.518478
C6	H19	1.089901
C6	H20	1.092514
C6	C9	1.520416
C8	H22	1.091278
C8	H23	1.090226
C8	H21	1.090658
C9	H24	1.090894
C9	H26	1.089559
C9	H25	1.090045
C10	H27	1.088154
C10	H28	1.090255
C10	C11	1.495793
C11	C13	1.392838
C11	C12	1.394244
C12	C14	1.385323
C13	C15	1.386704
C13	H29	1.082481
C14	C16	1.386722
C14	H30	1.081970
C15	C16	1.386679
C15	H31	1.082034
C16	H32	1.082147

Solvation input


CPCM Dielectric	-0.01830719Eh
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	-1455.39820907	Eh
Nuclear Repulsion	1351.90851547	Eh
Electronic Energy	-2807.30672455	Eh
One Electron Energy	-4683.19982144	Eh
Two Electron Energy	1875.89309689	Eh
Potential Energy	-2906.73015914	Eh
Kinetic Energy	1451.33195007	Eh
Virial Ratio	2.00280174
Dispersion correction	-0.014276776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.21633	-23.34148	0.87485
y	10.32254	-10.32243	0.00010
z	-7.03442	6.18887	-0.84555
μ [Debye]			3.09256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39820907	Eh
Final Single Point Energy	-1455.41248585
CPCM Dielectric	-0.01830719	Eh
Nuclear Repulsion	1351.90851547	Eh
Dispersion correction	-0.014276776	Eh

Report data

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