Thiometon_CONF28_gas

Title:	Thiometon_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390600
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_CONF28_gas
S	-0.799164	1.479127	-0.412403
S	3.588551	0.804764	-0.499595
S	-0.303421	-1.551202	1.105586
P	-1.551802	-0.334369	0.314885
O	-2.729949	0.231431	1.250445
O	-2.381456	-1.006252	-0.871186
C	0.867488	0.981765	-0.990615
C	1.911141	1.149509	0.097466
C	3.778965	-0.963138	-0.129694
C	2.991510	-1.907606	-1.019054
C	-2.423897	0.752365	2.538426
C	-3.404644	-0.316426	-1.580932
H	1.082597	1.629640	-1.839846
H	0.828531	-0.039804	-1.362195
H	1.685581	0.509882	0.951128
H	1.913611	2.180512	0.454263
H	4.850212	-1.140807	-0.240978
H	3.541828	-1.127553	0.922762
H	3.290153	-2.939953	-0.828539
H	1.922248	-1.846329	-0.821599
H	3.166053	-1.693709	-2.072730
H	-3.368211	1.030294	2.998582
H	-1.787449	1.636141	2.466197
H	-1.925181	0.003944	3.154610
H	-3.046311	0.638729	-1.969648
H	-4.276606	-0.144551	-0.950357
H	-3.687644	-0.953423	-2.414892

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	2.093843
S1	C7	1.832874
S2	C9	1.816194
S2	C8	1.813570
S3	P4	1.914248
P4	O6	1.595781
P4	O5	1.607306
O5	C11	1.422651
O6	C12	1.423556
C7	H14	1.087747
C7	C8	1.516994
C7	H13	1.089590
C8	H16	1.090998
C8	H15	1.090293
C9	H17	1.091568
C9	H18	1.091297
C9	C10	1.517586
C10	H20	1.089066
C10	H21	1.089243
C10	H19	1.091432
C11	H24	1.090199
C11	H23	1.091487
C11	H22	1.086608
C12	H27	1.086896
C12	H26	1.089717
C12	H25	1.091707

Total SCF energy

	Value	Units
Total Energy	-1924.22044844	Eh
Nuclear Repulsion	1269.06092158	Eh
Electronic Energy	-3193.28137002	Eh
One Electron Energy	-5177.26544139	Eh
Two Electron Energy	1983.98407137	Eh
Potential Energy	-3843.89786304	Eh
Kinetic Energy	1919.67741460	Eh
Virial Ratio	2.00236656
Dispersion correction	-0.011923595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23501	-6.11940	-0.88438
y	-1.57523	2.10824	0.53301
z	-2.13471	2.03894	-0.09577
μ [Debye]			2.63589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22044844	Eh
Final Single Point Energy	-1924.23237203
Nuclear Repulsion	1269.06092158	Eh
Dispersion correction	-0.011923595	Eh

Report data

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