Thiometon_CONF17_gas

Title:	Thiometon_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390619
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_CONF17_gas
S	-0.599079	1.514476	-1.014110
S	2.106730	0.536022	0.994725
S	-0.718569	-1.866944	-0.482923
P	-1.366439	-0.127608	0.031107
O	-1.303816	0.268758	1.569971
O	-2.932813	0.135193	-0.212971
C	1.038884	0.953517	-1.560571
C	2.155483	1.356235	-0.614559
C	2.770829	-1.100543	0.577078
C	4.259102	-1.103947	0.280735
C	-0.836503	-0.582503	2.605455
C	-3.513434	-0.170937	-1.471942
H	1.188673	1.426076	-2.533704
H	1.002164	-0.124714	-1.726759
H	2.107646	2.426189	-0.408844
H	3.122042	1.174606	-1.090851
H	2.554168	-1.716491	1.451429
H	2.187291	-1.528232	-0.239283
H	4.602185	-2.117478	0.067210
H	4.503680	-0.492807	-0.588456
H	4.830105	-0.721905	1.125661
H	-0.306287	-1.449248	2.210716
H	-1.684537	-0.924020	3.198907
H	-0.160501	-0.004645	3.231080
H	-4.569619	0.076766	-1.398766
H	-3.404884	-1.230598	-1.708323
H	-3.063746	0.419106	-2.273419

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	2.092310
S1	C7	1.815549
S2	C8	1.806909
S2	C9	1.814883
S3	P4	1.925942
P4	O6	1.606912
P4	O5	1.590324
O5	C11	1.419596
O6	C12	1.419804
C7	H14	1.091581
C7	C8	1.517865
C7	H13	1.092125
C8	H15	1.090600
C8	H16	1.092739
C9	H17	1.091249
C9	C10	1.517494
C9	H18	1.090816
C10	H20	1.090323
C10	H19	1.091121
C10	H21	1.088991
C11	H22	1.090043
C11	H23	1.089945
C11	H24	1.087339
C12	H26	1.091119
C12	H27	1.092124
C12	H25	1.087308

Total SCF energy

	Value	Units
Total Energy	-1924.21909125	Eh
Nuclear Repulsion	1313.92717570	Eh
Electronic Energy	-3238.14626694	Eh
One Electron Energy	-5267.43145764	Eh
Two Electron Energy	2029.28519070	Eh
Potential Energy	-3843.90592031	Eh
Kinetic Energy	1919.68682906	Eh
Virial Ratio	2.00236094
Dispersion correction	-0.012336320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.31176	-12.82891	0.48285
y	-4.15217	4.18476	0.03259
z	-0.83002	0.43032	-0.39970
μ [Debye]			1.59540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.21909125	Eh
Final Single Point Energy	-1924.23142757
Nuclear Repulsion	1313.9271757	Eh
Dispersion correction	-0.012336320	Eh

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