Thiometon_CONF45_gas

Title:	Thiometon_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390580
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_CONF45_gas
S	-0.870512	1.519560	-0.979210
S	3.399581	0.627453	-0.154733
S	-0.787931	-1.743741	0.022601
P	-1.629096	-0.020849	0.193197
O	-1.639496	0.618675	1.660624
O	-3.194292	0.041745	-0.166302
C	0.862529	0.975398	-1.180649
C	1.692056	1.186720	0.070697
C	3.192310	-1.155641	0.131813
C	4.517297	-1.859504	-0.101156
C	-2.037608	-0.171237	2.778462
C	-3.667808	-0.562053	-1.363537
H	1.249403	1.572449	-2.006259
H	0.855466	-0.067722	-1.494427
H	1.256800	0.664044	0.923778
H	1.730026	2.245261	0.328567
H	2.846945	-1.311828	1.155053
H	2.425445	-1.553858	-0.533632
H	4.414414	-2.927107	0.092450
H	4.856171	-1.736911	-1.129537
H	5.295389	-1.474768	0.558036
H	-1.821402	0.415366	3.667627
H	-1.481048	-1.108679	2.818051
H	-3.105739	-0.389167	2.745384
H	-4.746763	-0.429955	-1.377171
H	-3.429810	-1.626243	-1.389260
H	-3.238220	-0.080361	-2.244289

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	2.079146
S1	C7	1.827600
S2	C9	1.817827
S2	C8	1.810867
S3	P4	1.924842
P4	O5	1.600763
P4	O6	1.607170
O5	C11	1.425488
O6	C12	1.422027
C7	H14	1.089314
C7	C8	1.516126
C7	H13	1.089850
C8	H16	1.090159
C8	H15	1.091048
C9	H17	1.091188
C9	C10	1.518318
C9	H18	1.090631
C10	H19	1.089883
C10	H20	1.089694
C10	H21	1.089946
C11	H22	1.086951
C11	H23	1.090928
C11	H24	1.090638
C12	H26	1.090782
C12	H25	1.087097
C12	H27	1.091924

Total SCF energy

	Value	Units
Total Energy	-1924.22327245	Eh
Nuclear Repulsion	1261.42909083	Eh
Electronic Energy	-3185.65236328	Eh
One Electron Energy	-5162.03000549	Eh
Two Electron Energy	1976.37764220	Eh
Potential Energy	-3843.89375952	Eh
Kinetic Energy	1919.67048707	Eh
Virial Ratio	2.00237165
Dispersion correction	-0.011148783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53700	-9.26510	-0.72810
y	-7.09283	6.90242	-0.19041
z	1.84268	-1.69453	0.14815
μ [Debye]			1.94963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.22327245	Eh
Final Single Point Energy	-1924.23442123
Nuclear Repulsion	1261.42909083	Eh
Dispersion correction	-0.011148783	Eh

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