Thiometon_CONF233_octanol

Title:	Thiometon_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390436
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_CONF233_octanol
S	-0.129191	-1.232331	-0.726827
S	3.252553	1.423673	0.413869
S	-3.282143	-1.581086	0.175053
P	-1.781942	-0.376730	0.176831
O	-1.224780	0.108654	1.595446
O	-2.023340	1.044941	-0.530544
C	1.106367	0.128719	-0.742170
C	1.994414	0.118734	0.485797
C	4.453367	0.708702	-0.748869
C	5.274407	-0.425744	-0.168938
C	-2.104276	0.699476	2.561538
C	-2.598223	1.119559	-1.834882
H	0.595561	1.082614	-0.864880
H	1.683602	-0.047575	-1.650336
H	2.472633	-0.852467	0.619839
H	1.411032	0.314544	1.384900
H	3.937901	0.397894	-1.659064
H	5.100161	1.541029	-1.032191
H	5.984764	-0.793671	-0.912147
H	5.839936	-0.099226	0.703663
H	4.651984	-1.270197	0.129147
H	-1.561721	0.723540	3.503214
H	-3.010557	0.105869	2.687986
H	-2.372877	1.716325	2.275133
H	-3.604277	0.698926	-1.846666
H	-1.983010	0.599521	-2.571695
H	-2.647531	2.173903	-2.096236

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	2.068873
S1	C7	1.838286
S2	C8	1.814098
S2	C9	1.817993
S3	P4	1.923819
P4	O5	1.599530
P4	O6	1.606176
O5	C11	1.433847
O6	C12	1.427360
C7	H13	1.088989
C7	C8	1.515464
C7	H14	1.090434
C8	H16	1.089524
C8	H15	1.090822
C9	H18	1.091504
C9	H17	1.091220
C9	C10	1.515716
C10	H21	1.090581
C10	H19	1.091942
C10	H20	1.089894
C11	H24	1.090026
C11	H22	1.087060
C11	H23	1.090735
C12	H25	1.090512
C12	H27	1.087372
C12	H26	1.091705

Solvation input


CPCM Dielectric	-0.01860795Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1924.23926994	Eh
Nuclear Repulsion	1235.25777317	Eh
Electronic Energy	-3159.49704310	Eh
One Electron Energy	-5109.67679509	Eh
Two Electron Energy	1950.17975199	Eh
Potential Energy	-3843.84746858	Eh
Kinetic Energy	1919.60819864	Eh
Virial Ratio	2.00241251
Dispersion correction	-0.010963484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.92087	-15.78217	1.13870
y	6.46683	-5.26125	1.20558
z	-1.99149	1.31039	-0.68110
μ [Debye]			4.55682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23926994	Eh
Final Single Point Energy	-1924.25023342
CPCM Dielectric	-0.01860795	Eh
Nuclear Repulsion	1235.25777317	Eh
Dispersion correction	-0.010963484	Eh

Report data

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