Pirimiphos-methyl_CONF3_gas

Title:	Pirimiphos-methyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395787
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_CONF3_gas
S	2.339741	-0.898509	-1.618452
P	2.348266	0.031038	0.049382
O	1.340735	1.300148	0.243207
O	2.066679	-0.788163	1.382269
O	3.713957	0.774094	0.419868
N	-2.402190	-1.223994	-0.454333
N	-2.669376	1.043772	-0.153012
N	-0.528384	0.034543	-0.052381
C	-3.841249	-1.359870	-0.579556
C	-1.557928	-2.404966	-0.498079
C	-1.855808	-0.014719	-0.210337
C	-4.583813	-1.404549	0.748471
C	-1.245016	-2.993015	0.870804
C	-2.109749	2.229834	0.031002
C	-0.001426	1.217662	0.108710
C	-0.735519	2.391539	0.161989
C	-3.023206	3.414711	0.080895
C	2.417124	-2.160459	1.498217
C	4.415009	1.536856	-0.553312
H	-4.223292	-0.534453	-1.179501
H	-4.029595	-2.275363	-1.142615
H	-2.069738	-3.146111	-1.114294
H	-0.627107	-2.156362	-1.008044
H	-4.256303	-2.238749	1.368828
H	-4.433039	-0.481256	1.305484
H	-5.654609	-1.520395	0.575550
H	-0.726011	-2.264090	1.492086
H	-2.146934	-3.311148	1.393632
H	-0.598849	-3.865672	0.763874
H	-0.273524	3.356057	0.309876
H	-2.906667	4.023042	-0.817555
H	-4.060019	3.094362	0.143138
H	-2.796112	4.053626	0.934234
H	1.933739	-2.529667	2.399151
H	3.496728	-2.282442	1.595923
H	2.068616	-2.732899	0.638466
H	4.599574	0.953634	-1.456442
H	5.364081	1.821130	-0.105376
H	3.864421	2.440936	-0.819246

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	1.909398
P2	O3	1.631970
P2	O5	1.598282
P2	O4	1.589644
O3	C15	1.351403
O4	C18	1.421074
O5	C19	1.421393
N6	C11	1.349227
N6	C9	1.450873
N6	C10	1.452373
N7	C14	1.324306
N7	C11	1.336257
N8	C15	1.305146
N8	C11	1.337696
C9	H21	1.091163
C9	C12	1.522187
C9	H20	1.089589
C10	H22	1.091314
C10	C13	1.522352
C10	H23	1.090090
C12	H26	1.090837
C12	H24	1.089952
C12	H25	1.088791
C13	H28	1.089960
C13	H29	1.091099
C13	H27	1.089353
C14	C16	1.389897
C14	C17	1.496939
C15	C16	1.385539
C16	H30	1.079632
C17	H33	1.089941
C17	H32	1.086959
C17	H31	1.091265
C18	H35	1.090858
C18	H34	1.087041
C18	H36	1.090100
C19	H37	1.090805
C19	H39	1.091434
C19	H38	1.087288

Total SCF energy

	Value	Units
Total Energy	-1560.91163763	Eh
Nuclear Repulsion	1911.35237961	Eh
Electronic Energy	-3472.26401724	Eh
One Electron Energy	-5942.66683399	Eh
Two Electron Energy	2470.40281675	Eh
Potential Energy	-3116.83917153	Eh
Kinetic Energy	1555.92753391	Eh
Virial Ratio	2.00320330
Dispersion correction	-0.019218592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.66049	19.54105	-0.11944
y	-8.19217	8.22922	0.03705
z	5.07595	-4.64202	0.43393
μ [Debye]			1.14786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.91163763	Eh
Final Single Point Energy	-1560.93085622
Nuclear Repulsion	1911.35237961	Eh
Dispersion correction	-0.019218592	Eh

Report data

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