PIRIMIPHOS_METHYL_5

Title:	PIRIMIPHOS_METHYL_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285554
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_5
S	1.892224	-1.057242	-1.757749
P	2.229857	-0.254627	-0.079949
O	1.328066	1.115768	0.216889
O	1.978408	-1.146791	1.181289
O	3.639054	0.365160	0.204989
N	-2.800537	-1.018372	0.019518
N	-2.701137	1.310825	0.023326
N	-0.699236	0.055778	0.145452
C	-3.092611	-1.422340	-1.415778
C	-2.247352	-2.136657	0.856144
C	-1.992864	0.221251	0.073305
C	-1.880121	-1.914434	-2.171820
C	-2.315844	-1.802785	2.330313
C	-1.992652	2.462153	0.035887
C	0.004005	1.181092	0.143322
C	-0.612657	2.429706	0.090632
C	-2.772542	3.731297	-0.014762
C	2.343242	-0.744012	2.510783
C	4.382529	1.105090	-0.776683
H	-3.864243	-2.188804	-1.346382
H	-3.528827	-0.537614	-1.877738
H	-2.844728	-3.014583	0.613436
H	-1.224494	-2.297339	0.526168
H	-1.080627	-1.176445	-2.205272
H	-1.476501	-2.836022	-1.756353
H	-2.189448	-2.123238	-3.194993
H	-1.691216	-0.945133	2.577544
H	-3.337863	-1.603256	2.656911
H	-1.949338	-2.653989	2.901197
H	-0.018855	3.331410	0.094242
H	-3.380422	3.752811	-0.919470
H	-3.455689	3.776090	0.833672
H	-2.125568	4.604530	0.001179
H	1.982288	-1.525564	3.172118
H	1.872826	0.206202	2.764286
H	3.424024	-0.655951	2.591203
H	4.437495	0.540688	-1.705713
H	5.374963	1.245229	-0.360666
H	3.909211	2.070941	-0.947323
H	-3.698988	-0.737536	0.413129

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	1.890291
P2	O3	1.667130
P2	O5	1.565619
P2	O4	1.565217
O3	C15	1.327711
O4	C18	1.436276
O5	C19	1.436639
N6	C9	1.519399
N6	C10	1.502171
N6	C11	1.480505
N6	H40	1.020300
N7	C14	1.351912
N7	C11	1.300508
N8	C15	1.326983
N8	C11	1.306162
C9	C12	1.511254
C9	H20	1.089816
C9	H21	1.089234
C10	C13	1.513055
C10	H22	1.089275
C10	H23	1.086711
C12	H26	1.089112
C12	H24	1.088548
C12	H25	1.088506
C13	H28	1.091330
C13	H27	1.089427
C13	H29	1.088478
C14	C17	1.490477
C14	C16	1.381462
C15	C16	1.393587
C16	H30	1.079668
C17	H32	1.090200
C17	H31	1.090173
C17	H33	1.086906
C18	H35	1.090166
C18	H36	1.087342
C18	H34	1.085576
C19	H39	1.089044
C19	H37	1.088424
C19	H38	1.085189

Total SCF energy

	Value	Units
Total Energy	-1561.28500258	Eh
Nuclear Repulsion	1949.78721379	Eh
Electronic Energy	-3511.07221637	Eh
One Electron Energy	-5997.76948042	Eh
Two Electron Energy	2486.69726405	Eh
Potential Energy	-3117.61213032	Eh
Kinetic Energy	1556.32712775	Eh
Virial Ratio	2.00318563
Dispersion correction	-0.020343462	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.95738	14.10952	-2.84786
y	-2.51664	2.71145	0.19481
z	5.03128	-4.05337	0.97792
μ [Debye]			7.66956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1561.28500258	Eh
Final Single Point Energy	-1561.30535799
Nuclear Repulsion	1949.78721379	Eh
Zero point vibrational energy	0.33612348	Eh
Dispersion correction	-0.020343462	Eh


Total enthalpy	-1560.94588795	Eh
Final Gibbs free energy	-1561.01849197	Eh

Report data

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