Thiometon_CONF43_gas

Title:	Thiometon_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390581
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_CONF43_gas
S	-0.838386	1.510623	-0.964576
S	3.406920	0.641816	0.003721
S	-0.788316	-1.755682	0.032902
P	-1.620982	-0.028146	0.194537
O	-1.647609	0.605630	1.664369
O	-3.180490	0.045428	-0.186083
C	0.902887	0.975024	-1.110201
C	1.690967	1.195429	0.166684
C	3.192490	-1.145552	0.252657
C	4.535725	-1.837731	0.105021
C	-2.037152	-0.194000	2.778599
C	-3.642984	-0.553081	-1.390462
H	1.313391	1.570148	-1.925928
H	0.909467	-0.069546	-1.419648
H	1.228903	0.677717	1.008886
H	1.717554	2.256010	0.418423
H	2.777643	-1.317151	1.247193
H	2.477249	-1.540677	-0.469586
H	5.259725	-1.462408	0.828039
H	4.425587	-2.909591	0.268895
H	4.949477	-1.693023	-0.892569
H	-1.833209	0.393693	3.669868
H	-1.466108	-1.122634	2.817086
H	-3.101577	-0.428724	2.741212
H	-4.720940	-0.414616	-1.416779
H	-3.410956	-1.618606	-1.415969
H	-3.200209	-0.072109	-2.265085

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	1.827595
S1	P4	2.079377
S2	C9	1.817315
S2	C8	1.810397
S3	P4	1.924536
P4	O5	1.600871
P4	O6	1.606969
O5	C11	1.425714
O6	C12	1.422196
C7	C8	1.516603
C7	H13	1.089998
C7	H14	1.089462
C8	H16	1.090372
C8	H15	1.091253
C9	C10	1.518285
C9	H18	1.090563
C9	H17	1.091167
C10	H20	1.089894
C10	H21	1.089641
C10	H19	1.089862
C11	H22	1.086893
C11	H23	1.090841
C11	H24	1.090639
C12	H26	1.090794
C12	H25	1.087131
C12	H27	1.091947

Total SCF energy

	Value	Units
Total Energy	-1924.22334421	Eh
Nuclear Repulsion	1261.80144339	Eh
Electronic Energy	-3186.02478759	Eh
One Electron Energy	-5162.76980693	Eh
Two Electron Energy	1976.74501933	Eh
Potential Energy	-3843.89276764	Eh
Kinetic Energy	1919.66942344	Eh
Virial Ratio	2.00237224
Dispersion correction	-0.011175008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.58415	-9.29926	-0.71511
y	-7.02074	6.83182	-0.18892
z	2.19058	-2.05970	0.13088
μ [Debye]			1.90923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22334421	Eh
Final Single Point Energy	-1924.23451921
Nuclear Repulsion	1261.80144339	Eh
Dispersion correction	-0.011175008	Eh

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