PIRIMIPHOS_METHYL_1

Title:	PIRIMIPHOS_METHYL_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285558
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C11H21N3O3PS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
PIRIMIPHOS_METHYL_1
S	1.794401	-1.974259	-0.667814
P	2.441377	-0.314463	0.004071
O	1.489992	0.985498	-0.396063
O	2.522140	-0.222584	1.555327
O	3.808629	0.232396	-0.493540
N	-2.687460	-0.946170	0.087237
N	-2.533150	1.357200	0.074260
N	-0.604526	0.043576	-0.146915
C	-4.141200	-0.857204	0.284676
C	-2.100662	-2.283196	-0.019127
C	-1.960360	0.156445	0.006971
C	-4.898312	-0.815890	-1.030817
C	-1.537687	-2.793258	1.299061
C	-1.779458	2.439377	-0.022050
C	0.179236	1.141578	-0.238282
C	-0.384222	2.381226	-0.183560
C	-2.481669	3.753900	0.025692
C	3.156138	0.861126	2.267512
C	4.248694	0.177170	-1.865615
H	-4.424285	-1.728466	0.875506
H	-4.349784	0.028161	0.878518
H	-2.894194	-2.939222	-0.372879
H	-1.344547	-2.292651	-0.807989
H	-4.638249	0.078950	-1.595487
H	-4.683361	-1.690437	-1.646059
H	-5.970622	-0.797377	-0.840044
H	-0.720746	-2.169650	1.664723
H	-2.312046	-2.821933	2.065269
H	-1.148545	-3.802142	1.169352
H	0.231215	3.263570	-0.254137
H	-1.814518	4.560900	0.319608
H	-2.869803	3.978472	-0.970473
H	-3.330134	3.700558	0.703642
H	2.969735	0.673260	3.319485
H	2.718864	1.813692	1.971648
H	4.223938	0.855966	2.064755
H	4.110107	-0.827822	-2.259127
H	5.302013	0.435734	-1.851297
H	3.690459	0.901622	-2.455500
H	-0.141172	-0.863970	-0.235556

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	1.903925
P2	O3	1.659861
P2	O4	1.556072
P2	O5	1.554365
O3	C15	1.329412
O4	C18	1.443464
O5	C19	1.441977
N6	C9	1.469781
N6	C10	1.463996
N6	C11	1.323207
N7	C11	1.332077
N7	C14	1.322284
N8	C11	1.369199
N8	C15	1.352124
N8	H40	1.022836
C9	C12	1.518370
C9	H20	1.090098
C9	H21	1.086290
C10	C13	1.521422
C10	H23	1.092750
C10	H22	1.088671
C12	H25	1.090669
C12	H24	1.089598
C12	H26	1.089305
C13	H27	1.090866
C13	H28	1.089738
C13	H29	1.089083
C14	C17	1.491090
C14	C16	1.405756
C15	C16	1.362794
C16	H30	1.078088
C17	H32	1.092440
C17	H31	1.087532
C17	H33	1.087361
C18	H35	1.089094
C18	H36	1.086892
C18	H34	1.084752
C19	H39	1.088311
C19	H37	1.088148
C19	H38	1.084685

Total SCF energy

	Value	Units
Total Energy	-1561.30192687	Eh
Nuclear Repulsion	1922.42246138	Eh
Electronic Energy	-3483.72438825	Eh
One Electron Energy	-5941.91231582	Eh
Two Electron Energy	2458.18792756	Eh
Potential Energy	-3117.64134048	Eh
Kinetic Energy	1556.33941361	Eh
Virial Ratio	2.00318858
Dispersion correction	-0.019215055	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.61518	19.10500	-0.51018
y	0.71521	0.36132	1.07653
z	1.80762	-1.73912	0.06850
μ [Debye]			3.03305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1561.30192687	Eh
Final Single Point Energy	-1561.32115714
Nuclear Repulsion	1922.42246138	Eh
Zero point vibrational energy	0.33473735	Eh
Dispersion correction	-0.019215055	Eh


Total enthalpy	-1560.96284398	Eh
Final Gibbs free energy	-1561.03595032	Eh

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