orbencarb_CONF6_octanol

Title:	orbencarb_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367222
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_CONF6_octanol
Cl	-2.659088	-1.859672	-0.608847
S	0.579469	-1.120209	0.328408
O	1.592687	1.137593	1.267238
N	2.933522	-0.000548	-0.152326
C	4.033529	0.937654	0.048459
C	3.158624	-1.089461	-1.091221
C	1.796305	0.187157	0.533299
C	3.958639	2.146053	-0.866537
C	3.792472	-2.314064	-0.456443
C	-0.777910	-0.464988	1.345382
C	-1.727191	0.393312	0.571981
C	-2.630969	-0.145027	-0.342552
C	-1.739723	1.774771	0.746920
C	-3.516631	0.646989	-1.054569
C	-2.616918	2.583924	0.040917
C	-3.506896	2.019872	-0.860193
H	4.057383	1.249622	1.091963
H	4.959710	0.389253	-0.128916
H	2.222731	-1.351415	-1.587142
H	3.804434	-0.702818	-1.881356
H	3.950137	1.851432	-1.917144
H	3.064967	2.738813	-0.671081
H	4.826704	2.787720	-0.709586
H	3.154763	-2.743667	0.316469
H	3.962096	-3.080376	-1.213656
H	4.756823	-2.074107	-0.006244
H	-0.350776	0.081175	2.184124
H	-1.274665	-1.344229	1.756157
H	-1.051081	2.219148	1.453622
H	-4.210037	0.197471	-1.752533
H	-2.605606	3.654290	0.197293
H	-4.197516	2.641701	-1.414447

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	1.735428
S2	C7	1.797742
S2	C10	1.818249
O3	C7	1.217972
N4	C7	1.341110
N4	C5	1.459641
N4	C6	1.455310
C5	H17	1.089401
C5	H18	1.090879
C5	C8	1.517582
C6	C9	1.518011
C6	H20	1.091273
C6	H19	1.091079
C8	H22	1.090054
C8	H23	1.090829
C8	H21	1.091169
C9	H26	1.090977
C9	H24	1.090241
C9	H25	1.090586
C10	C11	1.495313
C10	H27	1.088221
C10	H28	1.090214
C11	C12	1.393913
C11	C13	1.392548
C12	C14	1.385155
C13	H29	1.082186
C13	C15	1.386593
C14	C16	1.386609
C14	H30	1.081680
C15	H31	1.081788
C15	C16	1.386440
C16	H32	1.082047

Solvation input


CPCM Dielectric	-0.01854512Eh
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	-1455.39990380	Eh
Nuclear Repulsion	1343.40464134	Eh
Electronic Energy	-2798.80454514	Eh
One Electron Energy	-4666.21698755	Eh
Two Electron Energy	1867.41244241	Eh
Potential Energy	-2906.74067390	Eh
Kinetic Energy	1451.34077009	Eh
Virial Ratio	2.00279682
Dispersion correction	-0.013882561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.11433	-25.21641	0.89793
y	8.49225	-8.43554	0.05670
z	-2.45754	1.67120	-0.78634
μ [Debye]			3.03723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3999038	Eh
Final Single Point Energy	-1455.41378636
CPCM Dielectric	-0.01854512	Eh
Nuclear Repulsion	1343.40464134	Eh
Dispersion correction	-0.013882561	Eh

Report data

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