Thiometon_CONF30_water

Title:	Thiometon_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390228
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_CONF30_water
S	-0.787342	1.331582	-0.775733
S	3.523431	0.821467	0.141193
S	-0.419065	-1.792026	0.609668
P	-1.618542	-0.368323	0.126137
O	-2.495446	0.264265	1.312808
O	-2.764815	-0.884742	-0.856993
C	0.975379	0.871339	-0.950504
C	1.759037	1.205573	0.301092
C	3.506209	-1.002259	0.164858
C	3.651373	-1.635494	-1.205265
C	-1.850408	0.867782	2.437156
C	-3.803252	-0.031206	-1.356836
H	1.333520	1.446385	-1.804067
H	1.031478	-0.184472	-1.207166
H	1.351700	0.684601	1.168515
H	1.704720	2.275734	0.506541
H	4.326555	-1.313010	0.812746
H	2.582514	-1.320545	0.651260
H	4.583975	-1.336787	-1.683416
H	3.657978	-2.723637	-1.116846
H	2.832362	-1.359654	-1.868939
H	-1.306348	1.766297	2.141803
H	-1.163600	0.170075	2.918002
H	-2.633193	1.139747	3.140540
H	-4.335594	-0.602009	-2.112861
H	-3.396159	0.867395	-1.823186
H	-4.497130	0.249437	-0.565791

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	C7	1.830179
S1	P4	2.096173
S2	C9	1.823961
S2	C8	1.812786
S3	P4	1.923403
P4	O6	1.595987
P4	O5	1.605402
O5	C11	1.429848
O6	C12	1.434126
C7	C8	1.514043
C7	H13	1.089731
C7	H14	1.088007
C8	H16	1.091056
C8	H15	1.090760
C9	H17	1.090547
C9	H18	1.091378
C9	C10	1.516343
C10	H20	1.091749
C10	H19	1.089771
C10	H21	1.089647
C11	H22	1.091130
C11	H24	1.086953
C11	H23	1.090740
C12	H27	1.089027
C12	H25	1.086636
C12	H26	1.091188

Solvation input


CPCM Dielectric	-0.01933453Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1924.22581250	Eh
Nuclear Repulsion	1267.73830822	Eh
Electronic Energy	-3191.96412071	Eh
One Electron Energy	-5174.74114853	Eh
Two Electron Energy	1982.77702781	Eh
Potential Energy	-3843.85284653	Eh
Kinetic Energy	1919.62703403	Eh
Virial Ratio	2.00239566
Dispersion correction	-0.012024513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15735	-8.07441	-0.91706
y	0.44034	0.80408	1.24441
z	-1.01489	0.96882	-0.04607
μ [Debye]			3.93092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2258125	Eh
Final Single Point Energy	-1924.23783701
CPCM Dielectric	-0.01933453	Eh
Nuclear Repulsion	1267.73830822	Eh
Dispersion correction	-0.012024513	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License