Thiometon_CONF78_water

Title:	Thiometon_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390174
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_CONF78_water
S	-0.347042	1.283510	-0.504624
S	3.226071	0.910794	-0.202957
S	-1.412597	-1.861475	-1.293975
P	-1.411522	-0.444660	0.004046
O	-0.880582	-0.954512	1.422703
O	-2.831020	0.178266	0.417777
C	0.863838	0.645604	-1.710954
C	2.039174	-0.105756	-1.122591
C	2.640010	0.833072	1.516635
C	2.714720	-0.543192	2.144420
C	-0.890097	-0.124821	2.591658
C	-3.707724	0.723138	-0.572588
H	1.200841	1.532434	-2.248167
H	0.326771	0.016396	-2.421504
H	2.604396	-0.527381	-1.956877
H	1.714596	-0.953633	-0.518366
H	3.296920	1.524939	2.047070
H	1.635422	1.246899	1.577008
H	2.050841	-1.255249	1.654342
H	3.727942	-0.941711	2.103196
H	2.416446	-0.489557	3.192881
H	-0.416262	0.840099	2.406910
H	-0.323614	-0.654245	3.352751
H	-1.906343	0.034068	2.949340
H	-3.900978	0.002052	-1.367134
H	-3.293414	1.634171	-1.005528
H	-4.641298	0.959661	-0.069392

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	2.092471
S1	C7	1.824387
S2	C8	1.813236
S2	C9	1.818380
S3	P4	1.921516
P4	O5	1.598260
P4	O6	1.604427
O5	C11	1.433504
O6	C12	1.430496
C7	H14	1.090516
C7	C8	1.513977
C7	H13	1.090246
C8	H16	1.090566
C8	H15	1.092372
C9	H17	1.091591
C9	H18	1.088161
C9	C10	1.514529
C10	H20	1.089558
C10	H21	1.091382
C10	H19	1.089925
C11	H24	1.089008
C11	H23	1.086488
C11	H22	1.090744
C12	H27	1.086605
C12	H26	1.090445
C12	H25	1.090236

Solvation input


CPCM Dielectric	-0.01985607Eh
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	-1924.22674638	Eh
Nuclear Repulsion	1298.71281915	Eh
Electronic Energy	-3222.93956553	Eh
One Electron Energy	-5236.63414375	Eh
Two Electron Energy	2013.69457821	Eh
Potential Energy	-3843.85460840	Eh
Kinetic Energy	1919.62786202	Eh
Virial Ratio	2.00239572
Dispersion correction	-0.013359043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78327	-6.32628	-0.54300
y	2.91530	-1.61134	1.30396
z	8.67972	-7.76287	0.91684
μ [Debye]			4.28032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22674638	Eh
Final Single Point Energy	-1924.24010542
CPCM Dielectric	-0.01985607	Eh
Nuclear Repulsion	1298.71281915	Eh
Dispersion correction	-0.013359043	Eh

Report data

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