orbencarb_CONF27_octanol

Title:	orbencarb_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367235
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_CONF27_octanol
Cl	-0.615472	1.327050	-1.223123
S	0.326482	-0.959392	1.195052
O	1.822796	1.222530	1.166939
N	2.793178	-0.611621	0.269997
C	3.983643	0.156017	-0.088490
C	2.693859	-1.990805	-0.187569
C	1.778571	0.048725	0.852873
C	3.830387	0.994428	-1.347296
C	2.102410	-2.144297	-1.578527
C	-0.882482	0.314907	1.669075
C	-2.092186	0.266698	0.788930
C	-2.078313	0.701550	-0.535448
C	-3.295037	-0.225354	1.289123
C	-3.212586	0.659728	-1.330168
C	-4.439817	-0.276606	0.508466
C	-4.397785	0.168129	-0.803868
H	4.261631	0.792395	0.752226
H	4.796340	-0.559075	-0.216176
H	3.699552	-2.411195	-0.160387
H	2.123438	-2.577701	0.534762
H	3.035615	1.733683	-1.250649
H	4.759280	1.533871	-1.540204
H	3.619437	0.379081	-2.221717
H	1.999680	-3.202958	-1.820396
H	1.114566	-1.688282	-1.645916
H	2.739687	-1.693412	-2.338769
H	-0.378111	1.280741	1.628622
H	-1.167959	0.138445	2.705106
H	-3.328690	-0.570811	2.315333
H	-3.173018	1.010514	-2.352780
H	-5.360880	-0.660710	0.926513
H	-5.283896	0.137158	-1.423989

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	1.733220
S2	C7	1.800541
S2	C10	1.819376
O3	C7	1.215899
N4	C7	1.343588
N4	C6	1.456496
N4	C5	1.461160
C5	H18	1.090017
C5	H17	1.090439
C5	C8	1.520202
C6	H20	1.091599
C6	H19	1.090360
C6	C9	1.519255
C8	H21	1.089725
C8	H22	1.091354
C8	H23	1.089846
C9	H26	1.089673
C9	H24	1.090787
C9	H25	1.090104
C10	H27	1.090349
C10	C11	1.496784
C10	H28	1.089035
C11	C12	1.394011
C11	C13	1.392537
C12	C14	1.385606
C13	H29	1.083319
C13	C15	1.386569
C14	C16	1.386852
C14	H30	1.081828
C15	C16	1.386282
C15	H31	1.081969
C16	H32	1.081990

Solvation input


CPCM Dielectric	-0.02002798Eh
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	-1455.39665330	Eh
Nuclear Repulsion	1375.88311658	Eh
Electronic Energy	-2831.27976989	Eh
One Electron Energy	-4731.28968327	Eh
Two Electron Energy	1900.00991338	Eh
Potential Energy	-2906.73733885	Eh
Kinetic Energy	1451.34068555	Eh
Virial Ratio	2.00279464
Dispersion correction	-0.015118986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.57274	-13.73670	-0.16396
y	-7.96541	6.56942	-1.39599
z	-4.21523	3.74361	-0.47162
μ [Debye]			3.76847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3966533	Eh
Final Single Point Energy	-1455.41177229
CPCM Dielectric	-0.02002798	Eh
Nuclear Repulsion	1375.88311658	Eh
Dispersion correction	-0.015118986	Eh

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