Thiometon_CONF193_gas

Title:	Thiometon_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390614
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_CONF193_gas
S	-0.232653	1.471564	-0.207409
S	3.277010	-1.244114	-0.233697
S	-1.267238	-1.471010	1.205157
P	-1.769348	0.197821	0.395765
O	-2.658357	1.191182	1.277018
O	-2.694911	0.088706	-0.917726
C	1.264046	0.568157	0.328781
C	1.704329	-0.468111	-0.685803
C	4.459373	0.052671	-0.701730
C	4.624266	0.229333	-2.199877
C	-3.830509	0.708995	1.927872
C	-2.305034	-0.769975	-1.978136
H	1.085509	0.113975	1.302130
H	2.012522	1.351132	0.455927
H	1.766349	-0.039093	-1.687157
H	0.973903	-1.277207	-0.721495
H	4.188314	0.994339	-0.220094
H	5.402682	-0.257738	-0.249509
H	5.374556	0.992008	-2.415280
H	4.940171	-0.700789	-2.669614
H	3.696746	0.545524	-2.677203
H	-4.182896	1.512886	2.568731
H	-3.609256	-0.168212	2.537326
H	-4.609109	0.459316	1.206172
H	-1.358907	-0.445385	-2.418547
H	-3.083439	-0.714198	-2.734978
H	-2.203897	-1.801462	-1.636772

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	2.085107
S1	C7	1.828593
S2	C8	1.811051
S2	C9	1.816229
S3	P4	1.921517
P4	O6	1.610538
P4	O5	1.598033
O5	C11	1.424800
O6	C12	1.419087
C7	H13	1.088837
C7	H14	1.090611
C7	C8	1.515612
C8	H16	1.090611
C8	H15	1.091152
C9	H18	1.091187
C9	H17	1.091872
C9	C10	1.517512
C10	H19	1.091333
C10	H21	1.090005
C10	H20	1.088841
C11	H22	1.086792
C11	H24	1.090600
C11	H23	1.090816
C12	H27	1.091203
C12	H25	1.092921
C12	H26	1.087122

Total SCF energy

	Value	Units
Total Energy	-1924.22063819	Eh
Nuclear Repulsion	1244.24159570	Eh
Electronic Energy	-3168.46223389	Eh
One Electron Energy	-5127.60203043	Eh
Two Electron Energy	1959.13979654	Eh
Potential Energy	-3843.89325568	Eh
Kinetic Energy	1919.67261750	Eh
Virial Ratio	2.00236916
Dispersion correction	-0.010936296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30417	-11.41484	-0.11067
y	0.87914	-0.27106	0.60808
z	-8.79647	8.11319	-0.68327
μ [Debye]			2.34186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22063819	Eh
Final Single Point Energy	-1924.23157448
Nuclear Repulsion	1244.2415957	Eh
Dispersion correction	-0.010936296	Eh

Report data

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