/low-field_CCS Diazinon_C108

Title:	/low-field_CCS Diazinon_C108
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495152
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C12H22N2O3PS
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

41
/low-field_CCS Diazinon_C108
S	2.118413	-0.415285	-1.978480
P	1.912728	-0.170573	-0.107411
O	0.484447	0.560725	0.326873
O	1.784447	-1.434017	0.808971
O	2.899241	0.764741	0.646446
N	-1.664447	1.093351	0.352061
N	-3.270333	-0.307158	-0.537119
C	-3.980022	1.813263	0.497253
C	-2.916742	0.836211	0.082295
C	-4.122563	1.761891	2.025262
C	-5.316634	1.612115	-0.208355
C	-0.736273	0.202933	0.011716
C	-2.366472	-1.254212	-0.904342
C	-1.056047	-1.012860	-0.624339
C	-2.883384	-2.472000	-1.586850
C	2.643670	-2.599365	0.673104
C	3.608310	1.881418	0.043760
C	4.040187	-2.335854	1.179485
C	2.722929	3.096379	-0.076709
H	-3.573882	2.791123	0.230069
H	-4.502951	0.791946	2.351612
H	-4.827862	2.525299	2.349763
H	-3.168199	1.945738	2.515104
H	-5.809114	0.682935	0.094843
H	-5.223242	1.632164	-1.295806
H	-5.994956	2.416536	0.069227
H	-0.294815	-1.723686	-0.902188
H	-2.069337	-3.149485	-1.827070
H	-3.596075	-2.995805	-0.947781
H	-3.392680	-2.201231	-2.513237
H	2.139998	-3.363504	1.260430
H	2.642051	-2.898346	-0.376363
H	4.444757	2.052656	0.716687
H	3.990942	1.556274	-0.923849
H	4.608458	-3.265759	1.153684
H	4.561030	-1.608419	0.557011
H	4.020938	-1.971139	2.205478
H	3.314717	3.934147	-0.445772
H	1.908560	2.925245	-0.781250
H	2.302655	3.370690	0.890007
H	-4.249243	-0.454923	-0.739596

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	P2	1.898181
P2	O5	1.554452
P2	O3	1.662344
P2	O4	1.566047
O3	C12	1.310533
O4	C16	1.454221
O5	C17	1.453608
N6	C12	1.330483
N6	C9	1.306575
N7	C9	1.347588
N7	H41	1.010493
N7	C13	1.359680
C8	C9	1.502460
C8	C10	1.535503
C8	H20	1.092038
C8	C11	1.524754
C10	H22	1.088825
C10	H23	1.088373
C10	H21	1.091784
C11	H25	1.091638
C11	H26	1.088240
C11	H24	1.094459
C12	C14	1.408891
C13	C15	1.488631
C13	C14	1.361568
C14	H27	1.077937
C15	H28	1.085985
C15	H30	1.091280
C15	H29	1.091196
C16	H32	1.091226
C16	C18	1.508681
C16	H31	1.087449
C17	H33	1.087105
C17	H34	1.090134
C17	C19	1.508159
C18	H35	1.090101
C18	H37	1.089059
C18	H36	1.089914
C19	H38	1.090081
C19	H39	1.090349
C19	H40	1.089228

Total SCF energy

	Value	Units
Total Energy	-1545.25882537837560	Eh
Nuclear Repulsion	1891.94856433009363	Eh
Electronic Energy	-3437.20738983933097	Eh
One Electron Energy	-5859.32910965500378	Eh
Two Electron Energy	2422.12171981567280	Eh
Potential Energy	-3085.45693452622390	Eh
Kinetic Energy	1540.19810914784830	Eh
Virial Ratio	2.00328575668316

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1545.25882538	Eh
Dispersion correction	-0.01849783	Eh
Final Single Point Energy	-1545.28252033	Eh
Nuclear Repulsion	1891.94856433	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License