Thiometon_CONF19_octanol

Title:	Thiometon_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390467
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_CONF19_octanol
S	-0.719821	1.354187	-1.073536
S	3.503868	0.803322	0.214263
S	-0.695371	-1.813428	0.220923
P	-1.554143	-0.087506	0.170470
O	-1.667751	0.684542	1.566325
O	-3.086840	-0.072689	-0.297790
C	1.042785	0.865167	-1.061213
C	1.743180	1.236817	0.228870
C	3.430673	-1.015770	0.330928
C	3.691089	-1.724142	-0.983631
C	-2.186814	0.020731	2.725820
C	-3.513924	-0.769625	-1.469109
H	1.480625	1.393479	-1.908178
H	1.093581	-0.202359	-1.269059
H	1.269168	0.764656	1.090921
H	1.699861	2.315596	0.387465
H	4.173608	-1.312442	1.072407
H	2.455293	-1.285504	0.740285
H	3.639924	-2.806112	-0.844401
H	2.960652	-1.450474	-1.744335
H	4.681751	-1.488217	-1.372399
H	-3.259900	-0.146473	2.633137
H	-1.999271	0.678258	3.570569
H	-1.685280	-0.932430	2.897152
H	-4.600733	-0.745563	-1.470338
H	-3.179166	-1.807503	-1.460601
H	-3.145542	-0.280846	-2.371790

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	C7	1.829227
S1	P4	2.078972
S2	C9	1.824298
S2	C8	1.813327
S3	P4	1.928430
P4	O5	1.599180
P4	O6	1.602700
O5	C11	1.433353
O6	C12	1.428324
C7	C8	1.514263
C7	H13	1.090031
C7	H14	1.088757
C8	H16	1.091235
C8	H15	1.091217
C9	H17	1.090760
C9	H18	1.091648
C9	C10	1.515808
C10	H19	1.092091
C10	H21	1.090052
C10	H20	1.089543
C11	H22	1.089982
C11	H23	1.086791
C11	H24	1.090599
C12	H26	1.090562
C12	H27	1.090616
C12	H25	1.087076

Solvation input


CPCM Dielectric	-0.01472951Eh
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	-1924.23724711	Eh
Nuclear Repulsion	1266.46744608	Eh
Electronic Energy	-3190.70469320	Eh
One Electron Energy	-5172.34135723	Eh
Two Electron Energy	1981.63666403	Eh
Potential Energy	-3843.86791998	Eh
Kinetic Energy	1919.63067286	Eh
Virial Ratio	2.00239972
Dispersion correction	-0.011749073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.55491	-7.51742	-0.96251
y	-6.46208	6.20949	-0.25259
z	-0.28466	0.25309	-0.03157
μ [Debye]			2.53062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.23724711	Eh
Final Single Point Energy	-1924.24899619
CPCM Dielectric	-0.01472951	Eh
Nuclear Repulsion	1266.46744608	Eh
Dispersion correction	-0.011749073	Eh

Report data

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