Thiometon_CONF145_water

Title:	Thiometon_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390284
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_CONF145_water
S	-0.310800	1.324321	0.457157
S	3.229003	-1.124329	-0.595052
S	-1.282992	-1.945368	0.680327
P	-1.833896	-0.114740	0.479741
O	-2.849128	0.334595	1.625634
O	-2.694577	0.236693	-0.830625
C	1.214017	0.323146	0.603078
C	1.659579	-0.227060	-0.735318
C	4.418840	0.251038	-0.563134
C	4.616994	0.920003	-1.908453
C	-3.361727	1.668650	1.740109
C	-2.147115	-0.017913	-2.126243
H	1.052907	-0.467397	1.333545
H	1.946273	1.018807	1.014336
H	1.751463	0.566065	-1.478480
H	0.929814	-0.943852	-1.113173
H	4.113493	0.973045	0.195856
H	5.353739	-0.189275	-0.213442
H	5.342099	1.731205	-1.821511
H	4.990296	0.213846	-2.649553
H	3.690922	1.351722	-2.288797
H	-2.556942	2.403662	1.790261
H	-3.921011	1.705473	2.670987
H	-4.026512	1.909075	0.911801
H	-2.926931	0.210073	-2.847842
H	-1.855955	-1.063619	-2.232653
H	-1.283045	0.619656	-2.319419

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	2.095526
S1	C7	1.829948
S2	C9	1.818891
S2	C8	1.813245
S3	P4	1.922220
P4	O5	1.595515
P4	O6	1.606654
O5	C11	1.433724
O6	C12	1.429393
C7	H14	1.090539
C7	H13	1.088346
C7	C8	1.514119
C8	H16	1.090469
C8	H15	1.090770
C9	H18	1.090961
C9	H17	1.091145
C9	C10	1.515474
C10	H19	1.091506
C10	H21	1.090253
C10	H20	1.089606
C11	H22	1.091071
C11	H23	1.086595
C11	H24	1.088962
C12	H26	1.090687
C12	H25	1.086644
C12	H27	1.091067

Solvation input


CPCM Dielectric	-0.02286599Eh
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	-1924.22733256	Eh
Nuclear Repulsion	1246.16095466	Eh
Electronic Energy	-3170.38828723	Eh
One Electron Energy	-5131.62390121	Eh
Two Electron Energy	1961.23561398	Eh
Potential Energy	-3843.85209321	Eh
Kinetic Energy	1919.62476064	Eh
Virial Ratio	2.00239764
Dispersion correction	-0.011082922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.51691	-13.08921	0.42771
y	9.85665	-7.23805	2.61860
z	-8.91790	8.02911	-0.88878
μ [Debye]			7.11246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22733256	Eh
Final Single Point Energy	-1924.23841548
CPCM Dielectric	-0.02286599	Eh
Nuclear Repulsion	1246.16095466	Eh
Dispersion correction	-0.011082922	Eh

Report data

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