AZAMETHIPHOS_5

Title:	AZAMETHIPHOS_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285733
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C9H11ClN2O5PS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
AZAMETHIPHOS_5
Cl	-5.639179	0.809914	-0.345458
S	1.593762	0.890994	1.636296
P	2.368515	0.606749	-0.270587
O	-1.166429	-1.658811	-1.188122
O	3.487495	1.679950	-0.325202
O	3.077429	-0.838080	-0.207020
O	0.912707	-2.331982	-0.796907
O	1.354471	0.555005	-1.320389
N	-0.270700	-0.923472	0.675441
N	-2.155783	0.396293	1.468244
C	-1.566349	-0.380441	0.602843
C	0.683360	-0.681120	1.741341
C	-2.109459	-0.863552	-0.563816
C	-0.094570	-1.638091	-0.432062
C	-3.388868	-0.540661	-0.934864
C	-4.035181	0.298566	-0.031027
C	-3.400614	0.735692	1.138664
C	3.771531	2.481339	-1.502627
C	4.265409	-1.091654	0.575905
H	0.121138	-0.624415	2.671257
H	1.363808	-1.527906	1.793992
H	-3.860924	-0.893502	-1.840447
H	-3.931307	1.382603	1.825048
H	4.608270	2.031517	-2.030162
H	4.036043	3.469163	-1.140672
H	2.893796	2.525831	-2.142740
H	4.081847	-0.853827	1.623514
H	5.084991	-0.488397	0.194431
H	4.492447	-2.146546	0.459183
H	1.783453	-1.925057	-0.558636

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.712645
S2	P3	2.077797
S2	C12	1.819728
P3	O6	1.610631
P3	O5	1.551406
P3	O8	1.460495
O4	C13	1.382570
O4	C14	1.311845
O5	C18	1.452319
O6	C19	1.445188
O7	C14	1.276403
O7	H30	0.990232
N9	C12	1.450899
N9	C11	1.406719
N9	C14	1.329761
N10	C17	1.331698
N10	C11	1.303713
C11	C13	1.374576
C12	H20	1.088142
C12	H21	1.087579
C13	C15	1.370702
C15	C16	1.392460
C15	H22	1.080469
C16	C17	1.400690
C17	H23	1.082244
C18	H26	1.087264
C18	H24	1.086630
C18	H25	1.084792
C19	H27	1.089835
C19	H28	1.086810
C19	H29	1.085342

Total SCF energy

	Value	Units
Total Energy	-2034.92989168	Eh
Nuclear Repulsion	2013.73647015	Eh
Electronic Energy	-4048.66636184	Eh
One Electron Energy	-6781.95207840	Eh
Two Electron Energy	2733.28571656	Eh
Potential Energy	-4064.51460413	Eh
Kinetic Energy	2029.58471245	Eh
Virial Ratio	2.00263363
Dispersion correction	-0.015499312	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	25.81518	-24.08083	1.73434
y	-1.00464	0.14631	-0.85833
z	1.20360	-0.67694	0.52666
μ [Debye]			5.09759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.92989168	Eh
Final Single Point Energy	-2034.94547688
Nuclear Repulsion	2013.73647015	Eh
Zero point vibrational energy	0.21669285	Eh
Dispersion correction	-0.015499312	Eh


Total enthalpy	-2034.70900692	Eh
Final Gibbs free energy	-2034.77462824	Eh

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