Thiometon_CONF62_gas

Title:	Thiometon_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390562
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_CONF62_gas
S	-0.772138	1.653784	-0.474878
S	3.564494	0.696797	-0.327753
S	-0.531055	-1.601522	0.596289
P	-1.664352	-0.155493	0.015429
O	-2.777610	0.329113	1.068334
O	-2.567870	-0.455355	-1.270012
C	0.903213	1.122055	-0.990285
C	1.866510	1.084277	0.180448
C	3.605272	-1.115249	-0.206037
C	2.897082	-1.864189	-1.320230
C	-2.420492	0.541982	2.427806
C	-3.268093	-1.691257	-1.385471
H	1.217399	1.856909	-1.731026
H	0.834902	0.160908	-1.494241
H	1.535757	0.362681	0.927946
H	1.903266	2.061925	0.663325
H	4.670122	-1.355324	-0.205989
H	3.218191	-1.408563	0.771334
H	3.114969	-2.931682	-1.253627
H	1.815721	-1.756591	-1.251944
H	3.222344	-1.512473	-2.298453
H	-1.672692	1.332495	2.521390
H	-2.030867	-0.370869	2.880310
H	-3.326009	0.847330	2.946357
H	-3.681141	-1.721151	-2.390532
H	-4.082875	-1.752809	-0.662810
H	-2.597609	-2.539733	-1.243353

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	2.076037
S1	C7	1.831715
S2	C9	1.816587
S2	C8	1.814265
S3	P4	1.926852
P4	O5	1.607108
P4	O6	1.599569
O5	C11	1.421623
O6	C12	1.425166
C7	H14	1.087401
C7	C8	1.516570
C7	H13	1.089688
C8	H16	1.091016
C8	H15	1.090345
C9	H17	1.091578
C9	H18	1.091384
C9	C10	1.517851
C10	H20	1.088844
C10	H19	1.091537
C10	H21	1.089229
C11	H23	1.090809
C11	H22	1.092188
C11	H24	1.087241
C12	H27	1.090714
C12	H25	1.087037
C12	H26	1.090824

Total SCF energy

	Value	Units
Total Energy	-1924.22114730	Eh
Nuclear Repulsion	1268.45992727	Eh
Electronic Energy	-3192.68107457	Eh
One Electron Energy	-5176.08927165	Eh
Two Electron Energy	1983.40819708	Eh
Potential Energy	-3843.89566785	Eh
Kinetic Energy	1919.67452056	Eh
Virial Ratio	2.00236844
Dispersion correction	-0.011823257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.15277	-6.83633	-0.68356
y	-7.28859	7.03092	-0.25767
z	-0.29516	0.48252	0.18736
μ [Debye]			1.91691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2211473	Eh
Final Single Point Energy	-1924.23297055
Nuclear Repulsion	1268.45992727	Eh
Dispersion correction	-0.011823257	Eh

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