Thiometon_CONF72_water

Title:	Thiometon_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390180
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_CONF72_water
S	-0.884597	1.443868	-0.679233
S	3.450024	0.701369	-0.120471
S	-0.480746	-1.797099	0.350861
P	-1.693392	-0.326918	0.098692
O	-2.483306	0.185590	1.399801
O	-2.913056	-0.716167	-0.854699
C	0.854583	0.975937	-1.011652
C	1.730269	1.172385	0.208889
C	3.344749	-1.100897	0.102828
C	4.673851	-1.740232	-0.250007
C	-1.755002	0.648177	2.539622
C	-3.956973	0.207785	-1.192569
H	1.166029	1.631838	-1.824312
H	0.877883	-0.048194	-1.379988
H	1.359766	0.597714	1.059127
H	1.740059	2.222505	0.502475
H	3.079285	-1.312304	1.139558
H	2.551833	-1.500524	-0.529997
H	5.486301	-1.350613	0.364113
H	4.621465	-2.816448	-0.083347
H	4.931296	-1.578161	-1.296752
H	-1.096610	-0.130136	2.926436
H	-2.488705	0.906586	3.298493
H	-1.165125	1.533658	2.297961
H	-3.555364	1.115951	-1.644698
H	-4.555490	0.466689	-0.320421
H	-4.587890	-0.292524	-1.922191

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	1.831450
S1	P4	2.096425
S2	C9	1.819095
S2	C8	1.813254
S3	P4	1.922377
P4	O6	1.596261
P4	O5	1.606086
O5	C11	1.429547
O6	C12	1.434436
C7	C8	1.514971
C7	H13	1.089780
C7	H14	1.088604
C8	H16	1.090431
C8	H15	1.091065
C9	H17	1.090859
C9	C10	1.516494
C9	H18	1.090360
C10	H20	1.090303
C10	H21	1.090055
C10	H19	1.090423
C11	H24	1.091069
C11	H23	1.086729
C11	H22	1.090356
C12	H25	1.091089
C12	H26	1.088989
C12	H27	1.086606

Solvation input


CPCM Dielectric	-0.01911450Eh
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	-1924.22698371	Eh
Nuclear Repulsion	1258.23265654	Eh
Electronic Energy	-3182.45964025	Eh
One Electron Energy	-5155.80881033	Eh
Two Electron Energy	1973.34917007	Eh
Potential Energy	-3843.84992170	Eh
Kinetic Energy	1919.62293799	Eh
Virial Ratio	2.00239841
Dispersion correction	-0.011386080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.47453	-10.32476	-0.85022
y	0.07684	1.16670	1.24354
z	2.10561	-1.78249	0.32312
μ [Debye]			3.91609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22698371	Eh
Final Single Point Energy	-1924.23836979
CPCM Dielectric	-0.0191145	Eh
Nuclear Repulsion	1258.23265654	Eh
Dispersion correction	-0.011386080	Eh

Report data

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