Thiometon_CONF24_gas

Title:	Thiometon_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390605
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_CONF24_gas
S	-0.841424	1.436901	-0.482180
S	3.550004	0.792866	-0.560793
S	-0.379316	-1.583732	1.068003
P	-1.609519	-0.371427	0.241973
O	-2.803760	0.205331	1.150524
O	-2.420501	-1.048446	-0.954333
C	0.826859	0.931218	-1.047559
C	1.867498	1.100605	0.043523
C	3.784466	-0.968400	-0.187172
C	2.977780	-1.930636	-1.039210
C	-2.520376	0.726808	2.444085
C	-3.432885	-0.358512	-1.679919
H	1.047528	1.576056	-1.897742
H	0.788557	-0.091491	-1.416755
H	1.652278	0.445222	0.887952
H	1.852998	2.126166	0.415267
H	4.853298	-1.128748	-0.340491
H	3.592827	-1.130663	0.874877
H	3.112921	-1.724629	-2.100335
H	3.294980	-2.957751	-0.850166
H	1.915125	-1.879457	-0.805346
H	-2.067165	-0.033444	3.080996
H	-3.469017	1.040964	2.871914
H	-1.851829	1.588222	2.386447
H	-3.704997	-0.996647	-2.516792
H	-3.067829	0.595712	-2.065251
H	-4.313394	-0.184140	-1.061826

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	2.093900
S1	C7	1.832631
S2	C9	1.815660
S2	C8	1.814036
S3	P4	1.914526
P4	O6	1.595993
P4	O5	1.607584
O5	C11	1.423216
O6	C12	1.423870
C7	H14	1.087983
C7	C8	1.517261
C7	H13	1.089643
C8	H16	1.090953
C8	H15	1.090370
C9	H17	1.091614
C9	H18	1.091331
C9	C10	1.517435
C10	H21	1.089288
C10	H19	1.089352
C10	H20	1.091475
C11	H22	1.090431
C11	H24	1.091930
C11	H23	1.087038
C12	H25	1.087022
C12	H27	1.089835
C12	H26	1.091920

Total SCF energy

	Value	Units
Total Energy	-1924.22053502	Eh
Nuclear Repulsion	1267.42872338	Eh
Electronic Energy	-3191.64925840	Eh
One Electron Energy	-5174.00051041	Eh
Two Electron Energy	1982.35125201	Eh
Potential Energy	-3843.89108852	Eh
Kinetic Energy	1919.67055349	Eh
Virial Ratio	2.00237019
Dispersion correction	-0.011878375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39821	-6.26054	-0.86234
y	-1.58844	2.10912	0.52068
z	-2.12925	2.01669	-0.11256
μ [Debye]			2.57639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22053502	Eh
Final Single Point Energy	-1924.2324134
Nuclear Repulsion	1267.42872338	Eh
Dispersion correction	-0.011878375	Eh

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