Nitenpyram_CONF86_gas

Title:	Nitenpyram_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352680
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15ClN4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Nitenpyram_CONF86_gas
Cl	4.799224	-0.207058	-0.358944
O	-2.777143	2.968476	1.870622
O	-1.706984	3.086542	0.014212
N	-1.741234	-1.104286	-0.074494
N	-1.045641	0.813900	-1.214019
N	2.533788	0.047876	0.891197
N	-2.233555	2.445221	0.921796
C	-0.815539	-1.661374	0.909631
C	-3.095248	-1.638299	0.043141
C	-1.662567	0.309176	-0.151018
C	0.613111	-1.346331	0.576876
C	-4.003708	-1.165931	-1.075381
C	1.317140	-2.084070	-0.369827
C	1.283135	-0.290470	1.177343
C	-2.209552	1.045892	0.870868
C	2.621257	-1.749514	-0.673065
C	-0.489498	0.086265	-2.323804
C	3.170407	-0.661362	-0.004120
H	-0.957265	-2.744685	0.903668
H	-1.043405	-1.320810	1.929445
H	-3.003351	-2.725961	-0.005194
H	-3.553459	-1.411006	1.016223
H	-4.175473	-0.090633	-1.037304
H	-3.586217	-1.413696	-2.051300
H	-4.974839	-1.652700	-0.992033
H	-0.977272	1.824756	-1.208572
H	0.844504	-2.920609	-0.870617
H	0.783662	0.321969	1.921141
H	-2.686922	0.562704	1.707080
H	3.198107	-2.306876	-1.396606
H	-0.817182	0.541146	-3.258487
H	-0.823083	-0.945501	-2.299283
H	0.601337	0.099969	-2.299071

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.727813
O2	N7	1.212252
O3	N7	1.229747
N4	C9	1.460261
N4	C10	1.417716
N4	C8	1.461424
N5	H26	1.013180
N5	C10	1.328652
N5	C17	1.438878
N6	C18	1.307629
N6	C14	1.326835
N7	C15	1.400461
C8	C11	1.500340
C8	H19	1.092559
C8	H20	1.099057
C9	H21	1.092607
C9	H22	1.099322
C9	C12	1.516418
C10	C15	1.373388
C11	C13	1.391460
C11	C14	1.387204
C12	H23	1.089596
C12	H24	1.090002
C12	H25	1.089489
C13	C16	1.380073
C13	H27	1.083500
C14	H28	1.085260
C15	H29	1.077313
C16	C18	1.390370
C16	H30	1.080241
C17	H33	1.091201
C17	H31	1.089920
C17	H32	1.084630

Total SCF energy

	Value	Units
Total Energy	-1257.82869603	Eh
Nuclear Repulsion	1482.01888859	Eh
Electronic Energy	-2739.84758462	Eh
One Electron Energy	-4663.54621234	Eh
Two Electron Energy	1923.69862772	Eh
Potential Energy	-2511.75447307	Eh
Kinetic Energy	1253.92577704	Eh
Virial Ratio	2.00311256
Dispersion correction	-0.017656303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.52266	26.05481	-0.46785
y	-12.74229	9.80537	-2.93692
z	-7.15124	5.83993	-1.31131
μ [Debye]			8.26140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.82869603	Eh
Final Single Point Energy	-1257.84635233
Nuclear Repulsion	1482.01888859	Eh
Dispersion correction	-0.017656303	Eh

Report data

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