Thiometon_CONF163_gas

Title:	Thiometon_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390623
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_CONF163_gas
S	-0.112821	1.545425	-0.141587
S	3.287466	0.890724	-0.430419
S	-0.944970	-1.761248	-0.577709
P	-1.473700	-0.009841	0.022597
O	-1.874026	0.109734	1.574711
O	-2.776407	0.594574	-0.680305
C	0.775240	1.103914	-1.676239
C	1.970439	0.197649	-1.462138
C	2.876393	0.346952	1.256780
C	2.670130	-1.146671	1.419981
C	-1.084398	-0.526390	2.570175
C	-3.926394	-0.223457	-0.884295
H	1.085396	2.062534	-2.091790
H	0.071979	0.653227	-2.378166
H	2.432840	0.015521	-2.435491
H	1.654199	-0.774420	-1.088237
H	3.741128	0.673019	1.837807
H	2.015968	0.903815	1.624793
H	2.569167	-1.395769	2.477947
H	1.763605	-1.491554	0.922411
H	3.513224	-1.708424	1.020348
H	-0.093726	-0.072128	2.639545
H	-0.971526	-1.591819	2.365162
H	-1.602004	-0.391228	3.516745
H	-3.672523	-1.130684	-1.433680
H	-4.628245	0.368192	-1.466294
H	-4.390627	-0.497090	0.063978

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	2.073114
S1	C7	1.827222
S2	C8	1.810900
S2	C9	1.819700
S3	P4	1.925448
P4	O5	1.607363
P4	O6	1.598885
O5	C11	1.420956
O6	C12	1.425923
C7	H14	1.091053
C7	C8	1.515142
C7	H13	1.089877
C8	H15	1.092887
C8	H16	1.088452
C9	H17	1.091640
C9	H18	1.088973
C9	C10	1.516604
C10	H21	1.089073
C10	H19	1.091575
C10	H20	1.090095
C11	H23	1.090830
C11	H24	1.087281
C11	H22	1.092061
C12	H26	1.086907
C12	H25	1.090566
C12	H27	1.090692

Total SCF energy

	Value	Units
Total Energy	-1924.21869130	Eh
Nuclear Repulsion	1300.56429996	Eh
Electronic Energy	-3224.78299125	Eh
One Electron Energy	-5240.28921014	Eh
Two Electron Energy	2015.50621889	Eh
Potential Energy	-3843.90627866	Eh
Kinetic Energy	1919.68758736	Eh
Virial Ratio	2.00236033
Dispersion correction	-0.013064434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75677	-5.39634	-0.63957
y	-5.44944	5.32890	-0.12054
z	5.33801	-4.97365	0.36437
μ [Debye]			1.89589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2186913	Eh
Final Single Point Energy	-1924.23175573
Nuclear Repulsion	1300.56429996	Eh
Dispersion correction	-0.013064434	Eh

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