PIRIMIPHOS_METHYL_2

Title:	PIRIMIPHOS_METHYL_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285557
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_2
S	2.230544	-0.168716	2.044243
P	2.426606	0.061728	0.185759
O	1.439729	1.192661	-0.500900
O	3.809334	0.551530	-0.324362
O	1.981701	-1.161729	-0.744297
N	-2.549022	-1.065589	-0.062569
N	-2.576830	1.238808	0.122558
N	-0.572188	0.114449	-0.310388
C	-3.995597	-1.119513	0.194909
C	-1.850522	-2.328975	-0.296648
C	-1.917376	0.097845	-0.078554
C	-4.808764	-1.053924	-1.085537
C	-1.131368	-2.852748	0.939725
C	-1.909636	2.378965	0.132593
C	0.131237	1.273751	-0.278442
C	-0.514416	2.447305	-0.061743
C	-2.686736	3.622655	0.397118
C	4.116649	0.847226	-1.700499
C	2.558972	-2.465699	-0.521242
H	-4.177632	-2.050319	0.732406
H	-4.251411	-0.298751	0.858728
H	-2.603937	-3.041925	-0.626376
H	-1.169672	-2.219947	-1.146194
H	-4.648431	-0.103539	-1.593896
H	-4.548691	-1.862786	-1.769589
H	-5.869752	-1.140602	-0.854761
H	-0.359336	-2.167012	1.295303
H	-1.835578	-3.007857	1.756326
H	-0.659257	-3.809090	0.716824
H	0.033332	3.375369	-0.027020
H	-2.331935	4.447471	-0.218991
H	-3.745603	3.452022	0.226386
H	-2.547058	3.910494	1.441951
H	5.196288	0.940172	-1.751874
H	3.644973	1.785472	-1.984070
H	3.776906	0.040713	-2.348451
H	3.634640	-2.430854	-0.686818
H	2.096786	-3.130400	-1.244503
H	2.349765	-2.796138	0.495115
H	-0.053690	-0.736784	-0.489207

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	1.882952
P2	O3	1.650587
P2	O5	1.599935
P2	O4	1.553083
O3	C15	1.329742
O4	C18	1.440705
O5	C19	1.443376
N6	C9	1.470300
N6	C10	1.462477
N6	C11	1.323938
N7	C11	1.333087
N7	C14	1.321063
N8	C11	1.365120
N8	C15	1.356395
N8	H40	1.012627
C9	C12	1.518250
C9	H20	1.090156
C9	H21	1.086161
C10	C13	1.523200
C10	H23	1.094154
C10	H22	1.088417
C12	H25	1.090790
C12	H24	1.089664
C12	H26	1.089250
C13	H27	1.092109
C13	H29	1.089570
C13	H28	1.089407
C14	C17	1.490175
C14	C16	1.410346
C15	C16	1.356855
C16	H30	1.078210
C17	H33	1.092720
C17	H31	1.088942
C17	H32	1.086031
C18	H36	1.088912
C18	H35	1.087748
C18	H34	1.084850
C19	H39	1.089008
C19	H37	1.088894
C19	H38	1.085610

Total SCF energy

	Value	Units
Total Energy	-1561.29569920	Eh
Nuclear Repulsion	1936.76240522	Eh
Electronic Energy	-3498.05810442	Eh
One Electron Energy	-5970.32565705	Eh
Two Electron Energy	2472.26755264	Eh
Potential Energy	-3117.62949975	Eh
Kinetic Energy	1556.33380055	Eh
Virial Ratio	2.00318820
Dispersion correction	-0.020475035	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.34606	19.23048	-1.11559
y	-10.77310	10.21416	-0.55894
z	-7.45705	5.94285	-1.51421
μ [Debye]			4.98722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1561.2956992	Eh
Final Single Point Energy	-1561.3162651
Nuclear Repulsion	1936.76240522	Eh
Zero point vibrational energy	0.33508741	Eh
Dispersion correction	-0.020475035	Eh


Total enthalpy	-1560.95771197	Eh
Final Gibbs free energy	-1561.03043624	Eh

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