Thiometon_CONF162_octanol

Title:	Thiometon_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390485
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_CONF162_octanol
S	-0.238548	1.495496	0.524328
S	3.109765	-1.072720	-0.870723
S	-1.523230	-1.631650	1.029920
P	-1.771900	0.117470	0.260936
O	-3.039954	0.952103	0.781168
O	-2.013861	0.166029	-1.320778
C	1.235718	0.411233	0.520239
C	1.558749	-0.135732	-0.855975
C	4.317794	0.286231	-0.887527
C	5.721857	-0.275366	-1.008026
C	-3.343143	1.018625	2.177267
C	-2.987784	-0.697409	-1.923550
H	1.084215	-0.386873	1.246326
H	2.033131	1.055598	0.892555
H	1.613424	0.664290	-1.596160
H	0.783914	-0.829653	-1.184309
H	4.095398	0.941650	-1.731712
H	4.225929	0.876754	0.025374
H	6.446097	0.539864	-1.020238
H	5.970818	-0.925029	-0.168196
H	5.849283	-0.846032	-1.928483
H	-2.569615	1.562414	2.724638
H	-3.453373	0.021629	2.607026
H	-4.286283	1.554328	2.269091
H	-2.778290	-1.744537	-1.701160
H	-2.919576	-0.539133	-2.997879
H	-3.996808	-0.449555	-1.589500

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	2.078341
S1	C7	1.830056
S2	C9	1.818341
S2	C8	1.812130
S3	P4	1.926809
P4	O6	1.600850
P4	O5	1.604747
O5	C11	1.430189
O6	C12	1.434359
C7	H14	1.090730
C7	C8	1.515746
C7	H13	1.089554
C8	H16	1.090733
C8	H15	1.091283
C9	H18	1.091121
C9	H17	1.091642
C9	C10	1.517005
C10	H21	1.090476
C10	H20	1.090577
C10	H19	1.090538
C11	H22	1.092551
C11	H24	1.088541
C11	H23	1.091258
C12	H27	1.091398
C12	H26	1.088065
C12	H25	1.090790

Solvation input


CPCM Dielectric	-0.01663401Eh
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	-1924.23867559	Eh
Nuclear Repulsion	1235.81177303	Eh
Electronic Energy	-3160.05044863	Eh
One Electron Energy	-5111.20290583	Eh
Two Electron Energy	1951.15245720	Eh
Potential Energy	-3843.84686208	Eh
Kinetic Energy	1919.60818649	Eh
Virial Ratio	2.00241221
Dispersion correction	-0.010386689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.93784	-13.05770	-0.11986
y	1.79852	-0.51475	1.28378
z	-3.80654	3.65948	-0.14706
μ [Debye]			3.29854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23867559	Eh
Final Single Point Energy	-1924.24906228
CPCM Dielectric	-0.01663401	Eh
Nuclear Repulsion	1235.81177303	Eh
Dispersion correction	-0.010386689	Eh

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