Thiometon_CONF147_water

Title:	Thiometon_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390282
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_CONF147_water
S	-0.329338	1.349967	0.405461
S	3.227992	-1.114343	-0.549289
S	-1.250353	-1.942050	0.618438
P	-1.827734	-0.113492	0.481658
O	-2.794115	0.301297	1.681963
O	-2.750857	0.254906	-0.779648
C	1.206272	0.370857	0.589424
C	1.676907	-0.194474	-0.734220
C	4.438249	0.242166	-0.504716
C	4.698408	0.872455	-1.857786
C	-3.349573	1.617539	1.813240
C	-2.275240	0.007645	-2.105250
H	1.047583	-0.410574	1.330754
H	1.925001	1.082797	0.999301
H	1.800238	0.592181	-1.480179
H	0.945005	-0.901908	-1.125592
H	4.114051	0.988017	0.223366
H	5.351939	-0.201985	-0.106565
H	5.425207	1.681683	-1.762837
H	5.097704	0.143715	-2.563018
H	3.791742	1.298152	-2.288877
H	-4.104178	1.803990	1.050608
H	-2.577328	2.386738	1.760967
H	-3.813558	1.660973	2.795246
H	-1.406569	0.629071	-2.332660
H	-3.084254	0.265375	-2.784355
H	-2.015012	-1.043520	-2.239259

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	2.095879
S1	C7	1.830464
S2	C9	1.818468
S2	C8	1.812794
S3	P4	1.922421
P4	O5	1.595830
P4	O6	1.605854
O5	C11	1.434664
O6	C12	1.429885
C7	H14	1.091526
C7	H13	1.088755
C7	C8	1.514308
C8	H16	1.090557
C8	H15	1.091096
C9	H18	1.091157
C9	H17	1.091559
C9	C10	1.515172
C10	H19	1.091834
C10	H21	1.090459
C10	H20	1.089886
C11	H23	1.091220
C11	H24	1.086970
C11	H22	1.088945
C12	H27	1.091158
C12	H26	1.087250
C12	H25	1.092005

Solvation input


CPCM Dielectric	-0.02266201Eh
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	-1924.22739246	Eh
Nuclear Repulsion	1245.18872321	Eh
Electronic Energy	-3169.41611567	Eh
One Electron Energy	-5129.73896016	Eh
Two Electron Energy	1960.32284449	Eh
Potential Energy	-3843.84453218	Eh
Kinetic Energy	1919.61713972	Eh
Virial Ratio	2.00240165
Dispersion correction	-0.010980981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39199	-13.03978	0.35221
y	9.74312	-7.12251	2.62061
z	-8.55249	7.71115	-0.84134
μ [Debye]			7.05296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22739246	Eh
Final Single Point Energy	-1924.23837344
CPCM Dielectric	-0.02266201	Eh
Nuclear Repulsion	1245.18872321	Eh
Dispersion correction	-0.010980981	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License