Nitenpyram_CONF5_gas

Title:	Nitenpyram_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352690
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_CONF5_gas
Cl	4.975081	-1.056033	-0.890433
O	-2.154511	3.436830	-1.650677
O	-2.787054	3.292134	0.392246
N	-1.570924	-0.699195	0.312662
N	-2.391673	0.990727	1.669613
N	2.825993	-2.238122	-0.033119
N	-2.277788	2.810007	-0.619689
C	-0.572874	-1.235660	1.232223
C	-1.580686	-1.318353	-1.006030
C	-1.933757	0.625137	0.460274
C	0.833243	-1.129816	0.704068
C	-2.962737	-1.352937	-1.633985
C	1.430113	0.101825	0.438148
C	1.587451	-2.262247	0.441834
C	-1.799625	1.495584	-0.600991
C	2.715632	0.143232	-0.061517
C	-3.017404	0.104533	2.620970
C	3.362274	-1.070182	-0.273261
H	-0.808661	-2.283687	1.436045
H	-0.641977	-0.712200	2.184838
H	-0.852110	-0.864365	-1.687331
H	-1.238741	-2.344931	-0.861369
H	-2.921543	-1.887778	-2.582473
H	-3.668122	-1.870837	-0.984588
H	-3.352698	-0.356854	-1.834675
H	-2.621307	1.975840	1.717817
H	0.895589	1.026298	0.619874
H	1.173675	-3.249264	0.626296
H	-1.318176	1.196075	-1.515144
H	3.207462	1.080207	-0.278515
H	-3.295119	-0.836536	2.149932
H	-3.923362	0.573240	3.002468
H	-2.374032	-0.116586	3.475601

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	1.726919
O2	N7	1.212865
O3	N7	1.231183
N4	C8	1.459278
N4	C9	1.456846
N4	C10	1.381048
N5	C10	1.343817
N5	H26	1.012671
N5	C17	1.442900
N6	C18	1.307421
N6	C14	1.326706
N7	C15	1.398820
C8	C11	1.505761
C8	H19	1.093389
C8	H20	1.089156
C9	C12	1.518416
C9	H22	1.091657
C9	H21	1.095947
C10	C15	1.379113
C11	C14	1.385639
C11	C13	1.394241
C12	H24	1.089727
C12	H23	1.089670
C12	H25	1.088360
C13	C16	1.379833
C13	H27	1.083232
C14	H28	1.086020
C15	H29	1.075720
C16	H30	1.080235
C16	C18	1.391170
C17	H32	1.089030
C17	H33	1.092344
C17	H31	1.088399

Total SCF energy

	Value	Units
Total Energy	-1257.83378419	Eh
Nuclear Repulsion	1450.83399938	Eh
Electronic Energy	-2708.66778357	Eh
One Electron Energy	-4600.96245583	Eh
Two Electron Energy	1892.29467227	Eh
Potential Energy	-2511.74809693	Eh
Kinetic Energy	1253.91431274	Eh
Virial Ratio	2.00312579
Dispersion correction	-0.016214395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.36769	26.71267	-0.65502
y	-6.74197	4.94852	-1.79345
z	6.29949	-4.96292	1.33658
μ [Debye]			5.92405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83378419	Eh
Final Single Point Energy	-1257.84999858
Nuclear Repulsion	1450.83399938	Eh
Dispersion correction	-0.016214395	Eh

Report data

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