PIRIMIPHOS_METHYL_3

Title:	PIRIMIPHOS_METHYL_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285556
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_3
S	1.794394	-1.974260	-0.667838
P	2.441371	-0.314465	0.004050
O	1.489991	0.985498	-0.396093
O	2.522123	-0.222584	1.555306
O	3.808628	0.232390	-0.493553
N	-2.687460	-0.946163	0.087241
N	-2.533147	1.357207	0.074263
N	-0.604527	0.043580	-0.146930
C	-4.141198	-0.857195	0.284689
C	-2.100665	-2.283189	-0.019126
C	-1.960360	0.156451	0.006968
C	-4.898319	-0.815877	-1.030799
C	-1.537679	-2.793250	1.299059
C	-1.779454	2.439383	-0.022051
C	0.179236	1.141580	-0.238301
C	-0.384219	2.381230	-0.183572
C	-2.481663	3.753907	0.025701
C	3.156119	0.861126	2.267493
C	4.248703	0.177152	-1.865624
H	-4.424282	-1.728458	0.875519
H	-4.349777	0.028170	0.878535
H	-2.894200	-2.939216	-0.372870
H	-1.344555	-2.292648	-0.807994
H	-4.638258	0.078964	-1.595468
H	-4.683373	-1.690423	-1.646043
H	-5.970628	-0.797362	-0.840018
H	-0.720735	-2.169641	1.664713
H	-2.312032	-2.821923	2.065273
H	-1.148538	-3.802134	1.169349
H	0.231219	3.263573	-0.254152
H	-3.330082	3.700581	0.703711
H	-1.814495	4.560917	0.319548
H	-2.869869	3.978447	-0.970443
H	2.969713	0.673260	3.319466
H	2.718846	1.813692	1.971628
H	4.223919	0.855967	2.064739
H	4.110145	-0.827849	-2.259121
H	5.302015	0.435744	-1.851303
H	3.690454	0.901580	-2.455526
H	-0.141176	-0.863966	-0.235576

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	1.659862
P2	O4	1.556071
P2	O5	1.554365
O3	C15	1.329413
O4	C18	1.443464
O5	C19	1.441976
N6	C9	1.469781
N6	C10	1.463995
N6	C11	1.323207
N7	C11	1.332077
N7	C14	1.322284
N8	C11	1.369200
N8	C15	1.352123
N8	H40	1.022835
C9	C12	1.518370
C9	H20	1.090099
C9	H21	1.086292
C10	C13	1.521423
C10	H23	1.092751
C10	H22	1.088671
C12	H25	1.090668
C12	H24	1.089598
C12	H26	1.089306
C13	H27	1.090866
C13	H28	1.089738
C13	H29	1.089083
C14	C17	1.491091
C14	C16	1.405757
C15	C16	1.362795
C16	H30	1.078088
C17	H33	1.092440
C17	H32	1.087531
C17	H31	1.087362
C18	H35	1.089094
C18	H36	1.086891
C18	H34	1.084753
C19	H39	1.088312
C19	H37	1.088148
C19	H38	1.084685

Total SCF energy

	Value	Units
Total Energy	-1561.30192687	Eh
Nuclear Repulsion	1922.42223003	Eh
Electronic Energy	-3483.72415690	Eh
One Electron Energy	-5941.91185502	Eh
Two Electron Energy	2458.18769812	Eh
Potential Energy	-3117.64133961	Eh
Kinetic Energy	1556.33941274	Eh
Virial Ratio	2.00318858
Dispersion correction	-0.019215081	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.61515	19.10497	-0.51018
y	0.71523	0.36130	1.07652
z	1.80782	-1.73931	0.06851
μ [Debye]			3.03303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1561.30192687	Eh
Final Single Point Energy	-1561.32115714
Nuclear Repulsion	1922.42223003	Eh
Zero point vibrational energy	0.33473738	Eh
Dispersion correction	-0.019215081	Eh


Total enthalpy	-1560.96284399	Eh
Final Gibbs free energy	-1561.03595012	Eh

Report data

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