Thiometon_CONF97_water

Title:	Thiometon_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390158
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_CONF97_water
S	-0.356203	1.288258	-0.817945
S	3.335271	-1.041936	-0.016972
S	-1.648344	-1.857958	-0.472716
P	-1.689827	-0.015856	0.092522
O	-1.432066	0.249296	1.650301
O	-3.075650	0.763219	-0.113460
C	1.107390	0.216119	-1.045620
C	1.771067	-0.168878	0.261324
C	4.450981	0.350937	-0.364330
C	4.811305	1.163309	0.862621
C	-2.155730	-0.495471	2.640817
C	-3.821117	0.656178	-1.329086
H	1.770358	0.820277	-1.666748
H	0.813591	-0.661007	-1.621546
H	1.140032	-0.857418	0.824312
H	1.940962	0.704283	0.891733
H	5.343280	-0.100738	-0.799928
H	4.010826	0.979060	-1.140363
H	5.474453	1.984974	0.586714
H	3.931462	1.600619	1.334791
H	5.323184	0.551553	1.604492
H	-3.210248	-0.223919	2.639508
H	-1.720280	-0.236284	3.601210
H	-2.057319	-1.568841	2.479844
H	-3.936302	-0.383424	-1.635178
H	-3.340608	1.216731	-2.130607
H	-4.801881	1.080926	-1.134297

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	2.075624
S1	C7	1.828503
S2	C8	1.812847
S2	C9	1.818120
S3	P4	1.927318
P4	O5	1.601069
P4	O6	1.603088
O5	C11	1.435092
O6	C12	1.430009
C7	H14	1.089660
C7	C8	1.515517
C7	H13	1.091024
C8	H15	1.090526
C8	H16	1.090271
C9	H17	1.090850
C9	C10	1.514989
C9	H18	1.091101
C10	H21	1.089329
C10	H20	1.090096
C10	H19	1.091340
C11	H22	1.088922
C11	H23	1.085886
C11	H24	1.089826
C12	H26	1.089745
C12	H27	1.086394
C12	H25	1.089831

Solvation input


CPCM Dielectric	-0.01945061Eh
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	-1924.22891858	Eh
Nuclear Repulsion	1245.96145805	Eh
Electronic Energy	-3170.19037663	Eh
One Electron Energy	-5131.51303692	Eh
Two Electron Energy	1961.32266030	Eh
Potential Energy	-3843.86648953	Eh
Kinetic Energy	1919.63757095	Eh
Virial Ratio	2.00239178
Dispersion correction	-0.010871722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26574	-11.39722	-0.13148
y	5.22947	-3.84301	1.38646
z	3.48344	-3.37306	0.11037
μ [Debye]			3.55100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22891858	Eh
Final Single Point Energy	-1924.2397903
CPCM Dielectric	-0.01945061	Eh
Nuclear Repulsion	1245.96145805	Eh
Dispersion correction	-0.010871722	Eh

Report data

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