Thiometon_CONF130_water

Title:	Thiometon_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390292
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_CONF130_water
S	-0.739114	1.646519	-0.542853
S	3.515790	0.540208	0.013019
S	-0.630903	-1.673169	0.298536
P	-1.710204	-0.097571	0.047499
O	-2.569610	0.365011	1.324939
O	-2.864236	-0.186308	-1.057416
C	0.966548	1.076800	-0.879570
C	1.820642	1.073866	0.371571
C	3.298750	-1.265929	-0.040430
C	4.592481	-1.919759	-0.488360
C	-1.923294	0.541888	2.587199
C	-3.824044	-1.251244	-1.018004
H	1.351706	1.786185	-1.611717
H	0.921557	0.098235	-1.354604
H	1.393252	0.427935	1.139952
H	1.888898	2.079831	0.787021
H	3.013643	-1.617354	0.951901
H	2.489239	-1.516418	-0.726580
H	4.476238	-3.003787	-0.495862
H	4.870724	-1.607908	-1.495094
H	5.419201	-1.681141	0.181331
H	-2.693076	0.831171	3.297898
H	-1.170574	1.330949	2.536765
H	-1.452659	-0.382709	2.922662
H	-4.397169	-1.186639	-1.938759
H	-4.496877	-1.142087	-0.167909
H	-3.332352	-2.223159	-0.970639

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	2.081677
S1	C7	1.829547
S2	C9	1.819916
S2	C8	1.812975
S3	P4	1.926245
P4	O6	1.600157
P4	O5	1.607611
O5	C11	1.429094
O6	C12	1.434180
C7	H14	1.088701
C7	C8	1.514873
C7	H13	1.089777
C8	H16	1.090515
C8	H15	1.091008
C9	C10	1.517193
C9	H17	1.090645
C9	H18	1.090346
C10	H21	1.090363
C10	H19	1.090269
C10	H20	1.090038
C11	H23	1.091672
C11	H22	1.086896
C11	H24	1.090373
C12	H26	1.089624
C12	H27	1.090240
C12	H25	1.086479

Solvation input


CPCM Dielectric	-0.01711672Eh
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	-1924.22753387	Eh
Nuclear Repulsion	1254.40914181	Eh
Electronic Energy	-3178.63667569	Eh
One Electron Energy	-5148.27451499	Eh
Two Electron Energy	1969.63783930	Eh
Potential Energy	-3843.85830271	Eh
Kinetic Energy	1919.63076884	Eh
Virial Ratio	2.00239461
Dispersion correction	-0.011201155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34385	-10.08695	-0.74310
y	-6.58241	6.45359	-0.12882
z	2.41953	-1.90464	0.51489
μ [Debye]			2.32113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22753387	Eh
Final Single Point Energy	-1924.23873503
CPCM Dielectric	-0.01711672	Eh
Nuclear Repulsion	1254.40914181	Eh
Dispersion correction	-0.011201155	Eh

Report data

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