Thiometon_CONF50_gas

Title:	Thiometon_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390574
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_CONF50_gas
S	-0.788948	1.725039	-0.434891
S	3.525612	0.705058	-0.443345
S	-0.480208	-1.662722	-0.001025
P	-1.654870	-0.140976	-0.121976
O	-2.582106	0.132060	1.161774
O	-2.761991	-0.192587	-1.272290
C	0.888623	1.274511	-1.012457
C	1.859701	1.112170	0.139901
C	3.353634	-1.074397	-0.772528
C	3.334794	-1.930129	0.479517
C	-2.004179	0.154366	2.458471
C	-3.507725	-1.383669	-1.507102
H	1.193848	2.089337	-1.668363
H	0.821661	0.370336	-1.615147
H	1.507955	0.349415	0.835069
H	1.947270	2.045547	0.697694
H	2.461014	-1.250573	-1.374995
H	4.210262	-1.325930	-1.399805
H	4.236227	-1.780958	1.072153
H	2.472074	-1.703455	1.105179
H	3.269557	-2.986743	0.213998
H	-1.244031	0.934835	2.539164
H	-1.553744	-0.808145	2.705488
H	-2.807899	0.369993	3.158203
H	-2.848001	-2.241010	-1.646160
H	-4.078995	-1.216956	-2.416656
H	-4.195348	-1.588460	-0.685621

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	2.080805
S1	C7	1.830520
S2	C9	1.817800
S2	C8	1.811402
S3	P4	1.926180
P4	O6	1.597374
P4	O5	1.606963
O5	C11	1.419831
O6	C12	1.424757
C7	H14	1.088693
C7	C8	1.515677
C7	H13	1.089640
C8	H16	1.090868
C8	H15	1.090311
C9	C10	1.516657
C9	H18	1.091126
C9	H17	1.091226
C10	H19	1.089060
C10	H20	1.089550
C10	H21	1.091416
C11	H22	1.092460
C11	H24	1.087238
C11	H23	1.091025
C12	H27	1.090686
C12	H25	1.090691
C12	H26	1.086937

Total SCF energy

	Value	Units
Total Energy	-1924.22260942	Eh
Nuclear Repulsion	1270.96176955	Eh
Electronic Energy	-3195.18437898	Eh
One Electron Energy	-5181.06452666	Eh
Two Electron Energy	1985.88014768	Eh
Potential Energy	-3843.89945438	Eh
Kinetic Energy	1919.67684496	Eh
Virial Ratio	2.00236798
Dispersion correction	-0.011865984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.02345	-7.70621	-0.68276
y	-7.47449	7.23620	-0.23828
z	3.41145	-3.17077	0.24068
μ [Debye]			1.93723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22260942	Eh
Final Single Point Energy	-1924.23447541
Nuclear Repulsion	1270.96176955	Eh
Dispersion correction	-0.011865984	Eh

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