Thiometon_CONF162_gas

Title:	Thiometon_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390624
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_CONF162_gas
S	-0.262207	1.539663	0.404987
S	3.129951	-1.081780	-0.754557
S	-1.449243	-1.617975	0.915065
P	-1.776548	0.131393	0.189592
O	-3.043859	0.922684	0.783016
O	-2.092267	0.208407	-1.377726
C	1.213130	0.465101	0.506381
C	1.567917	-0.170479	-0.824123
C	4.317974	0.287746	-0.851421
C	5.724680	-0.272599	-0.972540
C	-3.259724	0.960508	2.187658
C	-3.067548	-0.660268	-1.949378
H	1.048512	-0.291604	1.272542
H	2.001109	1.134202	0.854391
H	1.610070	0.575971	-1.619474
H	0.806136	-0.900185	-1.101454
H	4.078100	0.904076	-1.720257
H	4.242160	0.919338	0.035532
H	6.450755	0.538413	-1.026910
H	5.981190	-0.892230	-0.113641
H	5.830962	-0.880066	-1.870574
H	-2.450063	1.486193	2.697746
H	-3.345487	-0.044873	2.601014
H	-4.189705	1.499846	2.348819
H	-2.874406	-1.700546	-1.683566
H	-2.994111	-0.543693	-3.027680
H	-4.073510	-0.387308	-1.628149

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	2.079146
S1	C7	1.828000
S2	C9	1.815594
S2	C8	1.809768
S3	P4	1.921907
P4	O6	1.600655
P4	O5	1.607598
O5	C11	1.421636
O6	C12	1.425677
C7	H14	1.090742
C7	H13	1.089360
C7	C8	1.516600
C8	H16	1.090731
C8	H15	1.091580
C9	H18	1.091486
C9	H17	1.091915
C9	C10	1.519039
C10	H21	1.089393
C10	H20	1.089701
C10	H19	1.089900
C11	H22	1.091827
C11	H24	1.087071
C11	H23	1.090417
C12	H27	1.090713
C12	H26	1.087069
C12	H25	1.090935

Total SCF energy

	Value	Units
Total Energy	-1924.22215766	Eh
Nuclear Repulsion	1238.54445640	Eh
Electronic Energy	-3162.76661405	Eh
One Electron Energy	-5116.31489869	Eh
Two Electron Energy	1953.54828464	Eh
Potential Energy	-3843.89515779	Eh
Kinetic Energy	1919.67300013	Eh
Virial Ratio	2.00236976
Dispersion correction	-0.010320778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.92120	-13.07957	-0.15837
y	1.59684	-0.73494	0.86190
z	-3.27018	3.16315	-0.10703
μ [Debye]			2.24399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22215766	Eh
Final Single Point Energy	-1924.23247843
Nuclear Repulsion	1238.5444564	Eh
Dispersion correction	-0.010320778	Eh

Report data

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