Pirimiphos-methyl_CONF11_gas

Title:	Pirimiphos-methyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395790
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H20N3O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Pirimiphos-methyl_CONF11_gas
S	2.289141	-0.655426	-1.973543
P	2.393351	-0.097166	-0.160435
O	1.418194	1.149582	0.305510
O	2.192405	-1.239770	0.922064
O	3.776524	0.551344	0.319778
N	-2.390883	-1.226222	-0.472495
N	-2.600092	1.032897	-0.066503
N	-0.486115	-0.033285	-0.033139
C	-3.834931	-1.329734	-0.567429
C	-1.567100	-2.416902	-0.604450
C	-1.817930	-0.041704	-0.182048
C	-4.542993	-1.414825	0.777511
C	-1.223511	-3.084493	0.718930
C	-2.005383	2.196447	0.160051
C	0.075734	1.125428	0.167694
C	-0.627194	2.317608	0.277929
C	-2.900260	3.390915	0.262835
C	2.032032	-0.965682	2.309559
C	4.406034	1.569455	-0.446286
H	-4.215971	-0.473383	-1.123375
H	-4.055159	-2.217872	-1.161484
H	-2.110388	-3.114442	-1.244037
H	-0.647710	-2.156165	-1.128464
H	-4.218484	-2.282730	1.351573
H	-4.354609	-0.520270	1.368942
H	-5.620614	-1.497584	0.630522
H	-2.115368	-3.412085	1.253392
H	-0.596502	-3.959274	0.544689
H	-0.667014	-2.402714	1.359922
H	-0.137866	3.263476	0.453257
H	-3.733942	3.182942	0.931374
H	-2.370770	4.270631	0.622133
H	-3.324615	3.624554	-0.713927
H	2.170296	-1.910170	2.829911
H	1.028550	-0.592314	2.517100
H	2.769049	-0.251289	2.677556
H	4.485943	1.280715	-1.495298
H	5.402750	1.706260	-0.033938
H	3.859882	2.511605	-0.375002

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.899967
P2	O4	1.586735
P2	O3	1.649975
P2	O5	1.601355
O3	C15	1.349732
O4	C18	1.423371
O5	C19	1.421157
N6	C11	1.347486
N6	C9	1.450862
N6	C10	1.453874
N7	C14	1.326218
N7	C11	1.334127
N8	C15	1.303313
N8	C11	1.340140
C9	H21	1.090959
C9	C12	1.522319
C9	H20	1.089773
C10	H22	1.091236
C10	C13	1.521534
C10	H23	1.089886
C12	H26	1.090744
C12	H24	1.090006
C12	H25	1.088810
C13	H29	1.088753
C13	H27	1.090126
C13	H28	1.090294
C14	C17	1.496036
C14	C16	1.388517
C15	C16	1.388363
C16	H30	1.079281
C17	H32	1.087821
C17	H31	1.088679
C17	H33	1.090288
C18	H34	1.087171
C18	H35	1.090620
C18	H36	1.090400
C19	H37	1.090955
C19	H39	1.091334
C19	H38	1.087285

Total SCF energy

	Value	Units
Total Energy	-1560.91077646	Eh
Nuclear Repulsion	1915.66630134	Eh
Electronic Energy	-3476.57707780	Eh
One Electron Energy	-5951.20120286	Eh
Two Electron Energy	2474.62412506	Eh
Potential Energy	-3116.82685624	Eh
Kinetic Energy	1555.91607979	Eh
Virial Ratio	2.00321013
Dispersion correction	-0.019537650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.97304	20.66832	-0.30473
y	-4.02641	4.63641	0.61001
z	9.36003	-8.27672	1.08331
μ [Debye]			3.25363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.91077646	Eh
Final Single Point Energy	-1560.93031411
Nuclear Repulsion	1915.66630134	Eh
Dispersion correction	-0.019537650	Eh

Report data

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