Thiometon_CONF92_water

Title:	Thiometon_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390160
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_CONF92_water
S	-0.271694	1.316675	0.458716
S	3.162835	-1.204339	-0.805270
S	-1.369988	-1.797672	1.315870
P	-1.741542	-0.163571	0.375816
O	-3.028196	0.680019	0.830673
O	-2.077154	-0.441206	-1.160679
C	1.261756	0.321212	0.494547
C	1.556226	-0.356022	-0.829438
C	4.228760	0.011890	-1.634806
C	4.396009	1.326945	-0.901519
C	-3.208714	1.044745	2.203417
C	-2.441250	0.605313	-2.070402
H	1.185293	-0.399218	1.308396
H	2.036691	1.040745	0.757322
H	1.546984	0.359394	-1.652895
H	0.800337	-1.111123	-1.047306
H	5.191395	-0.492227	-1.736851
H	3.849590	0.175816	-2.644774
H	4.770422	1.175003	0.110422
H	5.109667	1.958655	-1.433721
H	3.458735	1.880254	-0.841094
H	-4.216277	1.441220	2.293948
H	-2.493137	1.811017	2.502372
H	-3.103551	0.179228	2.858170
H	-1.775971	1.465097	-1.981934
H	-3.470236	0.920767	-1.904965
H	-2.348829	0.192990	-3.071494

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	2.087691
S1	C7	1.828579
S2	C8	1.816981
S2	C9	1.817564
S3	P4	1.921468
P4	O5	1.604374
P4	O6	1.597039
O5	C11	1.431795
O6	C12	1.433654
C7	H14	1.089634
C7	C8	1.516013
C7	H13	1.089594
C8	H16	1.090418
C8	H15	1.090865
C9	H17	1.091427
C9	H18	1.091181
C9	C10	1.514943
C10	H21	1.090085
C10	H20	1.091606
C10	H19	1.089631
C11	H23	1.090228
C11	H22	1.086541
C11	H24	1.090358
C12	H27	1.086617
C12	H25	1.090711
C12	H26	1.088895

Solvation input


CPCM Dielectric	-0.02162174Eh
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	-1924.22807855	Eh
Nuclear Repulsion	1251.20445755	Eh
Electronic Energy	-3175.43253610	Eh
One Electron Energy	-5141.80184791	Eh
Two Electron Energy	1966.36931181	Eh
Potential Energy	-3843.85611156	Eh
Kinetic Energy	1919.62803301	Eh
Virial Ratio	2.00239632
Dispersion correction	-0.011306912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.68029	-11.51572	0.16457
y	10.62637	-8.00028	2.62609
z	-6.34636	5.48678	-0.85958
μ [Debye]			7.03592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22807855	Eh
Final Single Point Energy	-1924.23938546
CPCM Dielectric	-0.02162174	Eh
Nuclear Repulsion	1251.20445755	Eh
Dispersion correction	-0.011306912	Eh

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