Thiometon_CONF60_gas

Title:	Thiometon_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390564
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_CONF60_gas
S	-0.499568	1.633611	-0.152761
S	2.191837	0.222799	-1.606563
S	-0.865716	-0.474950	2.500262
P	-1.354839	-0.080298	0.692829
O	-2.901968	0.217494	0.375124
O	-1.061891	-1.298352	-0.297923
C	1.166097	1.572552	0.580701
C	2.004081	0.368972	0.190954
C	2.603184	-1.539535	-1.728518
C	3.950486	-1.908501	-1.135398
C	-3.637534	1.126476	1.183575
C	-1.293620	-1.215470	-1.703392
H	1.061882	1.606138	1.665999
H	1.638678	2.502326	0.259951
H	1.553216	-0.543984	0.584184
H	2.980952	0.477203	0.666568
H	1.798101	-2.117762	-1.269596
H	2.583436	-1.760466	-2.797018
H	4.751173	-1.330930	-1.595159
H	3.979692	-1.727772	-0.061121
H	4.160795	-2.967791	-1.291790
H	-4.668846	1.088451	0.841657
H	-3.261678	2.145685	1.075116
H	-3.592917	0.840916	2.235197
H	-0.981050	-2.169316	-2.121724
H	-0.698514	-0.418339	-2.150724
H	-2.349976	-1.061801	-1.923999

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	2.093799
S1	C7	1.821026
S2	C8	1.813198
S2	C9	1.813808
S3	P4	1.913584
P4	O5	1.607241
P4	O6	1.597205
O5	C11	1.421583
O6	C12	1.426853
C7	H13	1.090807
C7	C8	1.517473
C7	H14	1.091189
C8	H16	1.091879
C8	H15	1.091512
C9	H17	1.092298
C9	H18	1.091280
C9	C10	1.517613
C10	H19	1.089068
C10	H20	1.089765
C10	H21	1.091230
C11	H23	1.091704
C11	H24	1.090616
C11	H22	1.087179
C12	H25	1.087439
C12	H27	1.090032
C12	H26	1.090722

Total SCF energy

	Value	Units
Total Energy	-1924.21950770	Eh
Nuclear Repulsion	1298.54028103	Eh
Electronic Energy	-3222.75978873	Eh
One Electron Energy	-5236.37092057	Eh
Two Electron Energy	2013.61113184	Eh
Potential Energy	-3843.89215957	Eh
Kinetic Energy	1919.67265187	Eh
Virial Ratio	2.00236856
Dispersion correction	-0.012461774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18406	-10.17338	0.01067
y	-5.07833	5.21903	0.14070
z	-6.64532	5.96964	-0.67568
μ [Debye]			1.75450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.2195077	Eh
Final Single Point Energy	-1924.23196948
Nuclear Repulsion	1298.54028103	Eh
Dispersion correction	-0.012461774	Eh

Report data

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