Thiometon_CONF140_water

Title:	Thiometon_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390285
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_CONF140_water
S	-0.282278	1.304011	-0.463814
S	3.187692	0.481697	-0.176702
S	-1.621035	-1.642575	-1.525995
P	-1.455153	-0.383735	-0.082882
O	-0.903876	-1.085194	1.241902
O	-2.795870	0.297175	0.474161
C	0.853895	0.679364	-1.745808
C	1.938911	-0.257996	-1.259455
C	2.499886	0.221041	1.487394
C	3.607166	0.352233	2.515506
C	-0.850832	-0.403893	2.503023
C	-3.692151	0.985632	-0.402497
H	1.287501	1.579142	-2.182502
H	0.253554	0.196697	-2.517916
H	2.480475	-0.610098	-2.140392
H	1.520521	-1.145819	-0.781434
H	1.713831	0.948182	1.681069
H	2.056524	-0.775025	1.526798
H	3.196371	0.226777	3.517919
H	4.380327	-0.402199	2.371548
H	4.080039	1.334228	2.476848
H	-1.833663	-0.390918	2.971894
H	-0.483985	0.618358	2.402856
H	-0.161955	-0.961412	3.131866
H	-4.569968	1.241001	0.184964
H	-3.991458	0.350692	-1.236798
H	-3.239937	1.899652	-0.788176

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	2.090271
S1	C7	1.823344
S2	C9	1.819405
S2	C8	1.810788
S3	P4	1.922178
P4	O6	1.603576
P4	O5	1.597186
O5	C11	1.434368
O6	C12	1.430322
C7	H14	1.090655
C7	H13	1.090099
C7	C8	1.514081
C8	H15	1.092391
C8	H16	1.091689
C9	H18	1.090995
C9	H17	1.088176
C9	C10	1.516672
C10	H19	1.090561
C10	H21	1.090604
C10	H20	1.089802
C11	H24	1.086657
C11	H22	1.089020
C11	H23	1.090691
C12	H25	1.086686
C12	H27	1.090265
C12	H26	1.090317

Solvation input


CPCM Dielectric	-0.01991774Eh
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	-1924.22671234	Eh
Nuclear Repulsion	1290.43039582	Eh
Electronic Energy	-3214.65710816	Eh
One Electron Energy	-5220.11434658	Eh
Two Electron Energy	2005.45723842	Eh
Potential Energy	-3843.86307088	Eh
Kinetic Energy	1919.63635854	Eh
Virial Ratio	2.00239126
Dispersion correction	-0.012525973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69683	-8.17493	-0.47810
y	4.01333	-2.80277	1.21057
z	9.94602	-8.89227	1.05376
μ [Debye]			4.25663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22671234	Eh
Final Single Point Energy	-1924.23923831
CPCM Dielectric	-0.01991774	Eh
Nuclear Repulsion	1290.43039582	Eh
Dispersion correction	-0.012525973	Eh

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