Thiometon_CONF230_water

Title:	Thiometon_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390239
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_CONF230_water
S	-0.398353	1.377026	0.536007
S	3.117618	-0.874202	-0.957662
S	-1.232341	-1.945351	0.509249
P	-1.857783	-0.127457	0.525076
O	-2.794970	0.171732	1.781861
O	-2.824452	0.313956	-0.677911
C	1.163834	0.425932	0.492261
C	1.545802	0.025618	-0.918088
C	4.296354	0.491618	-0.728963
C	5.708747	-0.059993	-0.677158
C	-3.423727	1.442957	1.992296
C	-2.367899	0.222477	-2.029933
H	1.072149	-0.439284	1.146502
H	1.896926	1.103926	0.930383
H	1.608029	0.896561	-1.572586
H	0.797737	-0.649406	-1.335737
H	4.188241	1.195652	-1.555480
H	4.068664	1.023887	0.195013
H	5.971222	-0.584275	-1.596322
H	6.420038	0.755654	-0.545972
H	5.838438	-0.750279	0.156519
H	-4.180044	1.641034	1.234113
H	-2.694361	2.254589	2.002704
H	-3.900721	1.393131	2.967356
H	-2.143669	-0.809923	-2.299638
H	-1.481521	0.839046	-2.190781
H	-3.173492	0.590082	-2.660718

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	2.096074
S1	C7	1.829459
S2	C8	1.811587
S2	C9	1.818567
S3	P4	1.922542
P4	O5	1.596039
P4	O6	1.605139
O5	C11	1.433747
O6	C12	1.429955
C7	H14	1.090436
C7	H13	1.088594
C7	C8	1.515003
C8	H16	1.090729
C8	H15	1.091229
C9	H17	1.091092
C9	H18	1.090360
C9	C10	1.517173
C10	H21	1.090106
C10	H19	1.090242
C10	H20	1.090149
C11	H23	1.091251
C11	H24	1.086622
C11	H22	1.089078
C12	H27	1.087200
C12	H25	1.090353
C12	H26	1.091648

Solvation input


CPCM Dielectric	-0.02258497Eh
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	-1924.22721127	Eh
Nuclear Repulsion	1239.41302043	Eh
Electronic Energy	-3163.64023171	Eh
One Electron Energy	-5118.21136753	Eh
Two Electron Energy	1954.57113583	Eh
Potential Energy	-3843.84980278	Eh
Kinetic Energy	1919.62259151	Eh
Virial Ratio	2.00239871
Dispersion correction	-0.010707575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.05644	-14.80362	0.25282
y	8.27517	-5.59451	2.68066
z	-5.74860	5.11456	-0.63404
μ [Debye]			7.03111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22721127	Eh
Final Single Point Energy	-1924.23791885
CPCM Dielectric	-0.02258497	Eh
Nuclear Repulsion	1239.41302043	Eh
Dispersion correction	-0.010707575	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License