/low-field_CCS Diazinon_C116

Title:	/low-field_CCS Diazinon_C116
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495150
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_C116
S	1.708968	-2.295123	-1.144327
P	2.038738	-0.629244	-0.316062
O	0.690653	-0.056847	0.510573
O	3.072668	-0.501482	0.839973
O	2.370107	0.561287	-1.270976
N	-1.441862	0.353436	0.954604
N	-3.021000	0.483144	-0.725521
C	-3.745619	0.752624	1.613480
C	-2.679976	0.531391	0.577296
C	-3.983686	-0.567454	2.360861
C	-5.040787	1.334617	1.057675
C	-0.514033	0.116124	0.029270
C	-2.114798	0.260783	-1.715051
C	-0.817355	0.074994	-1.347174
C	-2.616048	0.236221	-3.116451
C	3.466616	-1.587627	1.725255
C	3.071025	1.783600	-0.912480
C	2.455992	-1.794181	2.824888
C	2.187240	2.746154	-0.156862
H	-3.302843	1.461697	2.316180
H	-4.690035	-0.402734	3.172951
H	-3.057384	-0.951682	2.783714
H	-4.405283	-1.324040	1.696244
H	-5.570818	0.624875	0.414936
H	-4.881058	2.265636	0.510622
H	-5.717138	1.558326	1.880353
H	-0.056555	-0.106344	-2.089788
H	-1.799403	0.060346	-3.810424
H	-3.353253	-0.558604	-3.241876
H	-3.092517	1.184473	-3.370454
H	3.602019	-2.482483	1.118207
H	4.432528	-1.272319	2.111669
H	3.956103	1.510574	-0.340825
H	3.384663	2.192441	-1.869769
H	1.502332	-2.140744	2.426430
H	2.828832	-2.553515	3.512447
H	2.292364	-0.874022	3.384473
H	1.907448	2.354173	0.820595
H	2.729389	3.678918	-0.001153
H	1.283817	2.974390	-0.723753
H	-3.990718	0.629049	-0.968992

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	1.889424
P2	O4	1.556198
P2	O3	1.681754
P2	O5	1.561739
O3	C12	1.308755
O4	C16	1.455552
O5	C17	1.453910
N6	C12	1.331701
N6	C9	1.306505
N7	C9	1.347575
N7	H41	1.010406
N7	C13	1.360079
C8	C9	1.502736
C8	H20	1.092073
C8	C11	1.524826
C8	C10	1.535533
C10	H22	1.088334
C10	H21	1.088830
C10	H23	1.091734
C11	H26	1.088253
C11	H25	1.091594
C11	H24	1.094431
C12	C14	1.410069
C13	C14	1.361326
C13	C15	1.488549
C14	H27	1.078506
C15	H29	1.091306
C15	H28	1.086020
C15	H30	1.091202
C16	H32	1.087070
C16	H31	1.089775
C16	C18	1.507720
C17	H33	1.088437
C17	H34	1.087162
C17	C19	1.509485
C18	H36	1.090108
C18	H37	1.089313
C18	H35	1.090111
C19	H39	1.090055
C19	H38	1.089658
C19	H40	1.090702

Total SCF energy

	Value	Units
Total Energy	-1545.25540516811998	Eh
Nuclear Repulsion	1909.79614644060484	Eh
Electronic Energy	-3455.05155437643225	Eh
One Electron Energy	-5894.96876863439593	Eh
Two Electron Energy	2439.91721425796368	Eh
Potential Energy	-3085.44585013243068	Eh
Kinetic Energy	1540.19044496431070	Eh
Virial Ratio	2.00328852851955

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1545.25540517	Eh
Dispersion correction	-0.01928566	Eh
Final Single Point Energy	-1545.28085194	Eh
Nuclear Repulsion	1909.79614644	Eh

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