Oxydemeton-methyl_CONF12_gas

Title:	Oxydemeton-methyl_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381912
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Oxydemeton-methyl_CONF12_gas
S	-3.235662	0.131954	0.632000
S	1.154528	-0.196626	1.301443
P	1.724253	0.186029	-0.677224
O	3.273593	-0.213679	-0.652248
O	1.810379	1.763591	-0.860857
O	-3.497581	-0.655448	1.880479
O	0.857559	-0.458222	-1.676352
C	-1.451187	0.547136	0.641081
C	-0.596061	-0.636790	1.031020
C	-3.251143	-1.068541	-0.741893
C	-2.810044	-0.487644	-2.072269
C	3.646477	-1.588162	-0.615938
C	2.600091	2.599642	-0.026554
H	-1.188310	0.952766	-0.336206
H	-1.354284	1.349914	1.374063
H	-0.939063	-1.049321	1.980002
H	-0.629261	-1.427021	0.284883
H	-2.659387	-1.934636	-0.442164
H	-4.293209	-1.392976	-0.773914
H	-3.072527	-1.171586	-2.878914
H	-3.304914	0.461867	-2.282136
H	-1.732812	-0.335678	-2.118797
H	4.732794	-1.621722	-0.599416
H	3.283290	-2.117273	-1.496948
H	3.261325	-2.077936	0.280640
H	2.365416	2.447441	1.029376
H	2.361677	3.626258	-0.293204
H	3.664515	2.428374	-0.187033

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	C8	1.832160
S1	O6	1.499101
S1	C10	1.824557
S2	C9	1.825222
S2	P3	2.094310
P3	O5	1.590547
P3	O4	1.600264
P3	O7	1.471215
O4	C12	1.424628
O5	C13	1.420805
C8	C9	1.511613
C8	H15	1.091378
C8	H14	1.090289
C9	H16	1.090137
C9	H17	1.087331
C10	C11	1.517205
C10	H18	1.090932
C10	H19	1.091872
C11	H22	1.088893
C11	H21	1.091106
C11	H20	1.089656
C12	H23	1.086961
C12	H25	1.091821
C12	H24	1.089973
C13	H28	1.089993
C13	H26	1.092349
C13	H27	1.087145

Total SCF energy

	Value	Units
Total Energy	-1676.48002097	Eh
Nuclear Repulsion	1296.57597513	Eh
Electronic Energy	-2973.05599610	Eh
One Electron Energy	-4887.88507983	Eh
Two Electron Energy	1914.82908373	Eh
Potential Energy	-3348.40363279	Eh
Kinetic Energy	1671.92361182	Eh
Virial Ratio	2.00272525
Dispersion correction	-0.012601379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18953	2.69614	1.50661
y	-1.96708	2.30820	0.34112
z	-5.10901	4.63696	-0.47204
μ [Debye]			4.10565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1676.48002097	Eh
Final Single Point Energy	-1676.49262235
Nuclear Repulsion	1296.57597513	Eh
Dispersion correction	-0.012601379	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License