Thiometon_CONF45_water

Title:	Thiometon_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390208
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_CONF45_water
S	-0.855596	1.463107	-1.023536
S	3.409814	0.648254	-0.101753
S	-0.876197	-1.795261	-0.004555
P	-1.660874	-0.043117	0.160990
O	-1.640472	0.599824	1.626745
O	-3.222314	0.078625	-0.191940
C	0.887579	0.930290	-1.170660
C	1.689590	1.186403	0.089305
C	3.231948	-1.137689	0.193808
C	4.541162	-1.838569	-0.114313
C	-2.003712	-0.195252	2.765570
C	-3.744582	-0.519117	-1.382055
H	1.280595	1.512728	-2.003780
H	0.895081	-0.119486	-1.462447
H	1.256568	0.682292	0.954976
H	1.713304	2.253009	0.314403
H	2.944610	-1.297685	1.233753
H	2.433786	-1.533710	-0.434832
H	4.451379	-2.903723	0.099647
H	4.813292	-1.731104	-1.164032
H	5.360903	-1.449254	0.489791
H	-1.894646	0.445775	3.635889
H	-1.343916	-1.056176	2.867376
H	-3.036977	-0.535385	2.698338
H	-4.812183	-0.317485	-1.390715
H	-3.581342	-1.596515	-1.385218
H	-3.292790	-0.083816	-2.274412

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	1.828715
S1	P4	2.078530
S2	C9	1.818952
S2	C8	1.812534
S3	P4	1.926949
P4	O5	1.600696
P4	O6	1.605452
O5	C11	1.435622
O6	C12	1.430536
C7	C8	1.515364
C7	H13	1.089855
C7	H14	1.089599
C8	H16	1.090358
C8	H15	1.091340
C9	H17	1.090710
C9	C10	1.516645
C9	H18	1.090451
C10	H19	1.090134
C10	H20	1.089731
C10	H21	1.090176
C11	H22	1.086401
C11	H23	1.089443
C11	H24	1.089884
C12	H26	1.089699
C12	H25	1.086509
C12	H27	1.090827

Solvation input


CPCM Dielectric	-0.01702481Eh
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	-1924.22887283	Eh
Nuclear Repulsion	1257.14738650	Eh
Electronic Energy	-3181.37625933	Eh
One Electron Energy	-5153.80453342	Eh
Two Electron Energy	1972.42827409	Eh
Potential Energy	-3843.85755062	Eh
Kinetic Energy	1919.62867779	Eh
Virial Ratio	2.00239640
Dispersion correction	-0.011108879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.79536	-9.65712	-0.86176
y	-6.83799	6.57869	-0.25931
z	2.03406	-1.86828	0.16577
μ [Debye]			2.32592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22887283	Eh
Final Single Point Energy	-1924.23998171
CPCM Dielectric	-0.01702481	Eh
Nuclear Repulsion	1257.1473865	Eh
Dispersion correction	-0.011108879	Eh

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