Thiometon_CONF162_water

Title:	Thiometon_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390267
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_water
S	-0.256577	1.524803	0.467750
S	3.099502	-1.066056	-0.858621
S	-1.474390	-1.623912	0.989307
P	-1.772646	0.123132	0.233813
O	-3.045004	0.930009	0.786916
O	-2.051016	0.175516	-1.342094
C	1.230280	0.460089	0.486711
C	1.554080	-0.120690	-0.874880
C	4.318604	0.283538	-0.862560
C	5.717420	-0.293019	-0.971890
C	-3.305564	0.990654	2.193015
C	-3.021857	-0.704152	-1.929140
H	1.090313	-0.319471	1.234544
H	2.021164	1.124475	0.836743
H	1.615581	0.661286	-1.633314
H	0.777889	-0.820304	-1.187914
H	4.107964	0.941250	-1.707350
H	4.223298	0.872094	0.050593
H	6.450667	0.513664	-0.975157
H	5.950509	-0.947434	-0.131689
H	5.845873	-0.862667	-1.892281
H	-2.490488	1.482485	2.725895
H	-3.456288	-0.005998	2.607479
H	-4.214252	1.573232	2.317927
H	-2.781498	-1.746918	-1.723041
H	-2.984946	-0.532396	-3.001313
H	-4.024822	-0.482999	-1.564584

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	2.077949
S1	C7	1.828857
S2	C9	1.818689
S2	C8	1.811715
S3	P4	1.926627
P4	O6	1.601161
P4	O5	1.604951
O5	C11	1.431322
O6	C12	1.435608
C7	H14	1.090609
C7	H13	1.089293
C7	C8	1.515282
C8	H16	1.090836
C8	H15	1.091096
C9	H18	1.090564
C9	H17	1.091157
C9	C10	1.516924
C10	H21	1.090009
C10	H20	1.090196
C10	H19	1.090137
C11	H22	1.090966
C11	H24	1.086607
C11	H23	1.089868
C12	H27	1.089839
C12	H26	1.086470
C12	H25	1.089775

Solvation input


CPCM Dielectric	-0.01930381Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1924.22905075	Eh
Nuclear Repulsion	1236.91184210	Eh
Electronic Energy	-3161.14089285	Eh
One Electron Energy	-5113.47734508	Eh
Two Electron Energy	1952.33645224	Eh
Potential Energy	-3843.85682507	Eh
Kinetic Energy	1919.62777432	Eh
Virial Ratio	2.00239696
Dispersion correction	-0.010395467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97486	-13.08208	-0.10721
y	1.67295	-0.34549	1.32746
z	-3.49223	3.38607	-0.10616
μ [Debye]			3.39587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22905075	Eh
Final Single Point Energy	-1924.23944622
CPCM Dielectric	-0.01930381	Eh
Nuclear Repulsion	1236.9118421	Eh
Dispersion correction	-0.010395467	Eh

Report data

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