PIRIMIPHOS_METHYL_4

Title:	PIRIMIPHOS_METHYL_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285555
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_4
S	1.987746	-1.034797	-1.854913
P	2.382990	-0.303000	-0.162270
O	1.484569	1.071453	0.220169
O	2.167900	-1.227234	1.078378
O	3.793880	0.322678	0.102774
N	-2.550949	-1.027755	-0.015767
N	-2.473282	1.296570	0.182421
N	-0.519540	0.022120	0.133617
C	-4.011476	-1.046016	0.023727
C	-1.850513	-2.311606	-0.202522
C	-1.848125	0.085508	0.099355
C	-4.650978	-0.799008	-1.335474
C	-1.483821	-2.969128	1.115133
C	-1.775442	2.470690	0.291450
C	0.168719	1.129800	0.211312
C	-0.423673	2.415553	0.308311
C	-2.585288	3.717925	0.371984
C	2.587838	-0.882667	2.408197
C	4.514009	1.080331	-0.882687
H	-4.298301	-2.025227	0.404128
H	-4.364875	-0.333941	0.774241
H	-2.522676	-2.941223	-0.785340
H	-0.961505	-2.129732	-0.802195
H	-4.390325	0.179563	-1.742523
H	-4.328955	-1.550393	-2.055582
H	-5.735735	-0.852487	-1.253389
H	-0.770367	-2.353786	1.662147
H	-2.360989	-3.136797	1.741542
H	-1.017659	-3.934736	0.923827
H	0.184832	3.302370	0.382679
H	-3.212412	3.824904	-0.514789
H	-3.235977	3.695251	1.247841
H	-1.940042	4.588443	0.443880
H	2.238103	-1.684740	3.050457
H	2.141291	0.062754	2.716201
H	3.672085	-0.812976	2.450516
H	4.542414	0.535664	-1.824518
H	5.517520	1.209073	-0.490125
H	4.039680	2.050932	-1.020899
H	-3.477609	1.341495	0.130472

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	1.885944
P2	O3	1.685984
P2	O5	1.565992
P2	O4	1.561947
O3	C15	1.317173
O4	C18	1.436486
O5	C19	1.436578
N6	C10	1.474368
N6	C9	1.461175
N6	C11	1.321578
N7	C14	1.370192
N7	C11	1.365428
N7	H40	1.006673
N8	C11	1.330537
N8	C15	1.306404
C9	C12	1.522302
C9	H21	1.093258
C9	H20	1.088957
C10	C13	1.517568
C10	H22	1.089907
C10	H23	1.087668
C12	H24	1.091435
C12	H25	1.089419
C12	H26	1.089172
C13	H28	1.090837
C13	H27	1.089443
C13	H29	1.089176
C14	C17	1.489272
C14	C16	1.352998
C15	C16	1.418978
C16	H30	1.078079
C17	H31	1.091373
C17	H32	1.091346
C17	H33	1.085962
C18	H35	1.089996
C18	H36	1.087308
C18	H34	1.085419
C19	H39	1.089108
C19	H37	1.088354
C19	H38	1.085225

Total SCF energy

	Value	Units
Total Energy	-1561.30458587	Eh
Nuclear Repulsion	1926.90737893	Eh
Electronic Energy	-3488.21196480	Eh
One Electron Energy	-5952.04296029	Eh
Two Electron Energy	2463.83099549	Eh
Potential Energy	-3117.64936261	Eh
Kinetic Energy	1556.34477674	Eh
Virial Ratio	2.00318683
Dispersion correction	-0.019382317	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.49680	19.34877	-3.14803
y	-0.47442	2.32051	1.84609
z	5.53589	-4.41651	1.11938
μ [Debye]			9.70259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1561.30458587	Eh
Final Single Point Energy	-1561.32398139
Nuclear Repulsion	1926.90737893	Eh
Zero point vibrational energy	0.33537055	Eh
Dispersion correction	-0.019382317	Eh


Total enthalpy	-1560.96507597	Eh
Final Gibbs free energy	-1561.03788158	Eh

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