Oxydemeton-methyl_CONF24_gas

Title:	Oxydemeton-methyl_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381898
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_CONF24_gas
S	-3.173673	0.391863	0.690643
S	1.176797	-0.404615	1.247586
P	1.763648	0.190974	-0.669324
O	3.327209	-0.150002	-0.646060
O	1.783494	1.783692	-0.685955
O	-3.443019	-0.861093	1.470699
O	0.946842	-0.379419	-1.751345
C	-1.340547	0.617266	0.642240
C	-0.605805	-0.670639	0.949865
C	-3.470107	0.015271	-1.071055
C	-2.794034	-1.237069	-1.590973
C	3.753352	-1.498556	-0.821479
C	2.485629	2.563104	0.270964
H	-1.070350	1.027954	-0.331192
H	-1.113550	1.368650	1.399922
H	-0.984506	-1.115490	1.869340
H	-0.713899	-1.408510	0.161082
H	-4.556946	-0.076049	-1.130839
H	-3.189400	0.908014	-1.634430
H	-2.950811	-2.070681	-0.907095
H	-3.225006	-1.515468	-2.552777
H	-1.725782	-1.092864	-1.746741
H	4.839961	-1.492395	-0.799019
H	3.415130	-1.897199	-1.777769
H	3.384410	-2.137836	-0.017089
H	2.196537	3.598527	0.107896
H	3.564324	2.470534	0.143329
H	2.218649	2.278578	1.291089

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	1.847566
S1	C10	1.825726
S1	O6	1.500311
S2	C9	1.826767
S2	P3	2.091331
P3	O4	1.600478
P3	O5	1.592928
P3	O7	1.470813
O4	C12	1.425120
O5	C13	1.419919
C8	C9	1.514324
C8	H15	1.090957
C8	H14	1.090523
C9	H16	1.089376
C9	H17	1.085503
C10	H18	1.092306
C10	H19	1.092327
C10	C11	1.515172
C11	H20	1.089577
C11	H22	1.089138
C11	H21	1.090096
C12	H23	1.086859
C12	H24	1.089863
C12	H25	1.091714
C13	H27	1.090157
C13	H28	1.092194
C13	H26	1.087321

Total SCF energy

	Value	Units
Total Energy	-1676.47769420	Eh
Nuclear Repulsion	1299.42150244	Eh
Electronic Energy	-2975.89919663	Eh
One Electron Energy	-4893.73047068	Eh
Two Electron Energy	1917.83127404	Eh
Potential Energy	-3348.39601781	Eh
Kinetic Energy	1671.91832361	Eh
Virial Ratio	2.00272703
Dispersion correction	-0.012864764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86953	3.15354	1.28401
y	-1.68102	2.44025	0.75922
z	-4.51399	4.29413	-0.21985
μ [Debye]			3.83251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1676.4776942	Eh
Final Single Point Energy	-1676.49055896
Nuclear Repulsion	1299.42150244	Eh
Dispersion correction	-0.012864764	Eh

Report data

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