Pirimiphos-methyl_CONF10_gas

Title:	Pirimiphos-methyl_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395791
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_CONF10_gas
S	2.134087	-0.694070	-1.977764
P	2.300149	0.112136	-0.264420
O	1.318344	1.357911	0.142919
O	2.211831	-0.932792	0.940914
O	3.634400	0.959525	0.015438
N	-2.402789	-1.269796	-0.023449
N	-2.700393	0.995138	0.277289
N	-0.536587	0.049136	0.089838
C	-3.833629	-1.478771	0.076327
C	-1.556635	-2.410439	-0.331187
C	-1.871143	-0.041632	0.117283
C	-4.560171	-1.292482	-1.247024
C	-0.991836	-3.087355	0.907083
C	-2.155429	2.196723	0.385152
C	-0.026937	1.248178	0.176825
C	-0.780176	2.400791	0.327556
C	-3.087728	3.354676	0.562387
C	2.152905	-0.513423	2.298850
C	4.889704	0.490477	-0.456637
H	-3.989137	-2.492652	0.452219
H	-4.243274	-0.799015	0.821581
H	-2.162158	-3.116329	-0.903975
H	-0.741371	-2.093295	-0.980982
H	-4.455012	-0.267628	-1.599589
H	-4.170129	-1.960761	-2.015913
H	-5.623906	-1.504046	-1.131985
H	-0.418875	-3.971585	0.627038
H	-0.322604	-2.412738	1.437830
H	-1.782883	-3.401299	1.589914
H	-0.332309	3.380642	0.397277
H	-2.980487	4.067447	-0.256317
H	-4.118478	3.011416	0.591454
H	-2.870835	3.891966	1.486403
H	2.867748	0.280932	2.519972
H	2.397182	-1.381923	2.906221
H	1.148550	-0.175498	2.557329
H	5.228510	-0.380165	0.108263
H	5.600113	1.301571	-0.316003
H	4.843696	0.228033	-1.514259

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	1.900814
P2	O5	1.605184
P2	O3	1.637627
P2	O4	1.597656
O3	C15	1.350175
O4	C18	1.422439
O5	C19	1.420792
N6	C11	1.345674
N6	C10	1.453185
N6	C9	1.449458
N7	C14	1.323793
N7	C11	1.337217
N8	C15	1.305761
N8	C11	1.337921
C9	H20	1.092443
C9	C12	1.521126
C9	H21	1.088706
C10	C13	1.520041
C10	H22	1.092257
C10	H23	1.089711
C12	H25	1.090834
C12	H26	1.090654
C12	H24	1.088892
C13	H29	1.091134
C13	H27	1.090217
C13	H28	1.088426
C14	C16	1.391503
C14	C17	1.497147
C15	C16	1.385137
C16	H30	1.079608
C17	H33	1.090655
C17	H32	1.086792
C17	H31	1.090788
C18	H35	1.087595
C18	H36	1.090749
C18	H34	1.091282
C19	H38	1.087351
C19	H39	1.090669
C19	H37	1.091750

Total SCF energy

	Value	Units
Total Energy	-1560.91032292	Eh
Nuclear Repulsion	1911.27782018	Eh
Electronic Energy	-3472.18814310	Eh
One Electron Energy	-5942.49203917	Eh
Two Electron Energy	2470.30389607	Eh
Potential Energy	-3116.82606415	Eh
Kinetic Energy	1555.91574124	Eh
Virial Ratio	2.00321006
Dispersion correction	-0.019303410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.17076	18.17261	0.00185
y	-7.53621	7.68890	0.15269
z	7.16961	-5.96099	1.20862
μ [Debye]			3.09650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.91032292	Eh
Final Single Point Energy	-1560.92962633
Nuclear Repulsion	1911.27782018	Eh
Dispersion correction	-0.019303410	Eh

Report data

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