Thiometon_CONF74_octanol

Title:	Thiometon_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390339
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_CONF74_octanol
S	-0.742848	1.640061	0.143147
S	3.329786	0.445466	-1.115040
S	-0.474192	-1.759730	0.532122
P	-1.631181	-0.224986	0.503937
O	-2.451655	-0.082131	1.864588
O	-2.825139	-0.240684	-0.566948
C	1.044495	1.250873	0.192956
C	1.564605	0.852238	-1.172906
C	3.253178	-1.267334	-0.506283
C	4.637518	-1.728825	-0.094988
C	-3.388268	0.973452	2.104920
C	-2.550292	-0.404054	-1.957966
H	1.216263	0.482820	0.944821
H	1.521218	2.168084	0.538800
H	1.454685	1.678104	-1.877672
H	1.009571	0.002954	-1.575983
H	2.570608	-1.319362	0.343424
H	2.848759	-1.906675	-1.293763
H	5.022540	-1.140805	0.738851
H	4.600237	-2.772197	0.221762
H	5.352090	-1.661187	-0.916915
H	-3.620677	0.946201	3.167032
H	-4.303893	0.824013	1.533524
H	-2.966051	1.952424	1.869231
H	-3.510289	-0.510182	-2.458200
H	-1.951861	-1.297946	-2.140958
H	-2.031805	0.467763	-2.360930

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	2.097071
S1	C7	1.829903
S2	C8	1.812367
S2	C9	1.819378
S3	P4	1.922201
P4	O5	1.595292
P4	O6	1.603925
O5	C11	1.431523
O6	C12	1.427292
C7	H14	1.090022
C7	H13	1.088444
C7	C8	1.514927
C8	H16	1.091704
C8	H15	1.091253
C9	C10	1.516092
C9	H18	1.091987
C9	H17	1.091151
C10	H19	1.090549
C10	H20	1.091030
C10	H21	1.091216
C11	H24	1.091880
C11	H22	1.087584
C11	H23	1.089585
C12	H26	1.091168
C12	H25	1.087700
C12	H27	1.091455

Solvation input


CPCM Dielectric	-0.01630063Eh
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	-1924.23603540	Eh
Nuclear Repulsion	1257.26676164	Eh
Electronic Energy	-3181.50279704	Eh
One Electron Energy	-5153.86411022	Eh
Two Electron Energy	1972.36131318	Eh
Potential Energy	-3843.85705493	Eh
Kinetic Energy	1919.62101953	Eh
Virial Ratio	2.00240413
Dispersion correction	-0.011291457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.35861	-9.35714	-0.99852
y	-1.36120	2.35666	0.99546
z	-3.57660	3.11347	-0.46313
μ [Debye]			3.77222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2360354	Eh
Final Single Point Energy	-1924.24732685
CPCM Dielectric	-0.01630063	Eh
Nuclear Repulsion	1257.26676164	Eh
Dispersion correction	-0.011291457	Eh

Report data

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