Thiometon_CONF8_octanol

Title:	Thiometon_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390333
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Thiometon_CONF8_octanol
S	-0.717228	1.501923	-0.677330
S	2.298979	0.755223	0.808352
S	-0.477707	-1.894160	-1.039410
P	-1.174347	-0.426131	-0.005991
O	-0.832137	-0.563516	1.544871
O	-2.775726	-0.309199	0.073793
C	0.874202	1.309430	-1.540123
C	2.073010	1.714335	-0.703929
C	2.937735	-0.813056	0.147972
C	2.825116	-1.891271	1.208366
C	-1.047447	0.496780	2.479605
C	-3.575310	-0.287137	-1.107782
H	0.805024	1.955961	-2.417140
H	0.948292	0.284305	-1.905870
H	1.986648	2.757534	-0.396641
H	2.971348	1.643825	-1.322589
H	2.355516	-1.096905	-0.728745
H	3.975524	-0.679001	-0.161828
H	1.784456	-2.066471	1.480249
H	3.235556	-2.828966	0.831491
H	3.375956	-1.632593	2.114019
H	-2.093768	0.802774	2.509724
H	-0.420592	1.356679	2.245600
H	-0.765853	0.109140	3.455783
H	-4.607907	-0.419448	-0.792888
H	-3.304288	-1.097345	-1.786627
H	-3.481448	0.665359	-1.631048

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P4	2.092139
S1	C7	1.820471
S2	C8	1.804980
S2	C9	1.817584
S3	P4	1.925713
P4	O5	1.594100
P4	O6	1.607623
O5	C11	1.429795
O6	C12	1.426864
C7	H13	1.091763
C7	C8	1.516677
C7	H14	1.090936
C8	H15	1.090939
C8	H16	1.093034
C9	H18	1.091308
C9	C10	1.516465
C9	H17	1.090038
C10	H21	1.091122
C10	H19	1.089765
C10	H20	1.090765
C11	H24	1.087421
C11	H22	1.090563
C11	H23	1.089556
C12	H27	1.090810
C12	H26	1.091201
C12	H25	1.087622

Solvation input


CPCM Dielectric	-0.01609273Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1924.23502657	Eh
Nuclear Repulsion	1323.15605150	Eh
Electronic Energy	-3247.39107808	Eh
One Electron Energy	-5286.37101995	Eh
Two Electron Energy	2038.97994188	Eh
Potential Energy	-3843.86849676	Eh
Kinetic Energy	1919.63347018	Eh
Virial Ratio	2.00239710
Dispersion correction	-0.012950593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.45881	-7.51462	-0.05581
y	0.62893	0.85175	1.48068
z	1.24854	-1.78642	-0.53788
μ [Debye]			4.00674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23502657	Eh
Final Single Point Energy	-1924.24797717
CPCM Dielectric	-0.01609273	Eh
Nuclear Repulsion	1323.1560515	Eh
Dispersion correction	-0.012950593	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License