orbencarb_CONF69_octanol

Title:	orbencarb_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367220
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_CONF69_octanol
Cl	-2.400051	-2.168959	0.100727
S	0.920645	0.656152	1.539993
O	0.935378	-1.327264	-0.195529
N	2.806341	-0.050016	-0.188711
C	3.454106	-0.871227	-1.206235
C	3.548681	1.103066	0.297904
C	1.578074	-0.387441	0.231268
C	4.278710	-1.994897	-0.603570
C	3.277944	2.362249	-0.506509
C	-0.738344	-0.055623	1.699789
C	-1.705407	0.413373	0.649837
C	-2.493598	-0.447753	-0.109550
C	-1.884443	1.782848	0.448111
C	-3.407275	0.029000	-1.042355
C	-2.795215	2.274256	-0.469200
C	-3.556553	1.392262	-1.223913
H	2.701346	-1.270250	-1.884035
H	4.088993	-0.213583	-1.801267
H	3.342619	1.268105	1.356915
H	4.608376	0.848767	0.251425
H	4.764435	-2.569948	-1.392506
H	5.058931	-1.608025	0.053611
H	3.655536	-2.678615	-0.026788
H	3.876283	3.189591	-0.123282
H	3.538149	2.222895	-1.556886
H	2.228469	2.652938	-0.451822
H	-1.073821	0.278909	2.684706
H	-0.656916	-1.138367	1.746686
H	-1.290874	2.477528	1.030217
H	-4.002275	-0.665968	-1.619635
H	-2.910043	3.342876	-0.595240
H	-4.270130	1.760728	-1.948578

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	1.736525
S2	C7	1.798349
S2	C10	1.812292
O3	C7	1.215928
N4	C7	1.341223
N4	C6	1.455150
N4	C5	1.459227
C5	C8	1.518490
C5	H18	1.090706
C5	H17	1.088706
C6	H20	1.090771
C6	H19	1.091423
C6	C9	1.518526
C8	H22	1.091009
C8	H23	1.090181
C8	H21	1.090428
C9	H24	1.090581
C9	H25	1.091063
C9	H26	1.090362
C10	C11	1.502520
C10	H28	1.086814
C10	H27	1.092940
C11	C13	1.395783
C11	C12	1.392642
C12	C14	1.390045
C13	C15	1.382912
C13	H29	1.083398
C14	H30	1.081785
C14	C16	1.383376
C15	C16	1.388215
C15	H31	1.082137
C16	H32	1.081711

Solvation input


CPCM Dielectric	-0.02112668Eh
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	-1455.39720074	Eh
Nuclear Repulsion	1349.21239013	Eh
Electronic Energy	-2804.60959088	Eh
One Electron Energy	-4678.13703334	Eh
Two Electron Energy	1873.52744247	Eh
Potential Energy	-2906.72647467	Eh
Kinetic Energy	1451.32927393	Eh
Virial Ratio	2.00280290
Dispersion correction	-0.014238365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.50767	-23.29372	1.21395
y	10.41789	-8.71559	1.70230
z	-5.29948	5.24634	-0.05314
μ [Debye]			5.31614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39720074	Eh
Final Single Point Energy	-1455.41143911
CPCM Dielectric	-0.02112668	Eh
Nuclear Repulsion	1349.21239013	Eh
Dispersion correction	-0.014238365	Eh

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