Thiometon_CONF7_gas

Title:	Thiometon_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390554
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_CONF7_gas
S	-0.673879	1.844541	0.116363
S	3.332030	0.470485	-1.213285
S	-0.439833	-1.371536	1.256393
P	-1.481098	-0.060849	0.304894
O	-2.933481	0.266791	0.906582
O	-1.868178	-0.437180	-1.201856
C	1.111645	1.455980	0.098598
C	1.568599	0.881447	-1.228384
C	3.314141	-1.092859	-0.283687
C	2.716838	-2.260326	-1.045877
C	-3.084182	0.553479	2.291121
C	-2.350355	-1.742204	-1.511154
H	1.314890	0.780257	0.928667
H	1.612114	2.401716	0.305326
H	1.424221	1.608335	-2.028397
H	0.987159	-0.000729	-1.498027
H	4.362605	-1.282820	-0.048333
H	2.800000	-0.949929	0.668041
H	3.241115	-2.428660	-1.985514
H	2.780631	-3.171033	-0.448240
H	1.661543	-2.100047	-1.264006
H	-4.149104	0.675296	2.472904
H	-2.568356	1.477520	2.559865
H	-2.699887	-0.260566	2.907198
H	-3.341374	-1.907886	-1.087011
H	-1.670164	-2.511758	-1.143340
H	-2.412337	-1.802289	-2.594702

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	2.077897
S1	C7	1.827400
S2	C8	1.810748
S2	C9	1.818933
S3	P4	1.925483
P4	O5	1.605862
P4	O6	1.600547
O5	C11	1.421917
O6	C12	1.425218
C7	H14	1.089781
C7	H13	1.089461
C7	C8	1.516501
C8	H16	1.090419
C8	H15	1.090519
C9	H18	1.091126
C9	H17	1.091216
C9	C10	1.516800
C10	H20	1.091158
C10	H19	1.089092
C10	H21	1.089457
C11	H24	1.090827
C11	H23	1.091857
C11	H22	1.087172
C12	H26	1.090945
C12	H27	1.086981
C12	H25	1.090627

Total SCF energy

	Value	Units
Total Energy	-1924.22368130	Eh
Nuclear Repulsion	1279.96931854	Eh
Electronic Energy	-3204.19299984	Eh
One Electron Energy	-5199.06215157	Eh
Two Electron Energy	1994.86915173	Eh
Potential Energy	-3843.89601862	Eh
Kinetic Energy	1919.67233732	Eh
Virial Ratio	2.00237090
Dispersion correction	-0.012299969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79602	-5.53366	-0.73764
y	-8.30903	8.11921	-0.18982
z	-1.72569	1.89215	0.16646
μ [Debye]			1.98171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2236813	Eh
Final Single Point Energy	-1924.23598127
Nuclear Repulsion	1279.96931854	Eh
Dispersion correction	-0.012299969	Eh

Report data

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