Nitenpyram_CONF24_water

Title:	Nitenpyram_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352627
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_CONF24_water
Cl	4.731655	0.079867	-0.657218
O	-0.598610	2.803327	2.005586
O	-1.567677	3.054808	0.107482
N	-1.836476	-1.102422	-0.101812
N	-2.523218	0.861563	-1.116246
N	2.816992	-0.678082	0.935396
N	-1.167356	2.317028	1.022941
C	-0.768965	-1.750096	0.642506
C	-3.067688	-1.890585	-0.215400
C	-1.916618	0.263716	-0.097825
C	0.594158	-1.256270	0.247699
C	-3.756199	-2.107729	1.121574
C	0.939211	-0.989886	-1.073924
C	1.577236	-1.076389	1.207680
C	-1.341575	0.966274	0.973023
C	2.221334	-0.570285	-1.373668
C	-2.818117	0.274047	-2.403193
C	3.111036	-0.440344	-0.318883
H	-0.836966	-2.814593	0.405968
H	-0.891966	-1.678514	1.728438
H	-3.758618	-1.402668	-0.897769
H	-2.808272	-2.846555	-0.672400
H	-4.681097	-2.664995	0.969505
H	-3.138771	-2.678928	1.815154
H	-4.011223	-1.157223	1.592664
H	-2.586188	1.867129	-1.042265
H	0.214610	-1.098136	-1.871119
H	1.355982	-1.259073	2.253461
H	-1.004552	0.442499	1.849953
H	2.516577	-0.347797	-2.388908
H	-3.866580	-0.009601	-2.497331
H	-2.200859	-0.603111	-2.582340
H	-2.600273	1.010807	-3.172965

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	1.735366
O2	N7	1.235132
O3	N7	1.242031
N4	C9	1.466283
N4	C10	1.368492
N4	C8	1.453640
N5	C10	1.327617
N5	H26	1.010248
N5	C17	1.445120
N6	C18	1.310037
N6	C14	1.330332
N7	C15	1.362857
C8	H20	1.095218
C8	C11	1.502611
C8	H19	1.092579
C9	H22	1.090882
C9	H21	1.086773
C9	C12	1.519440
C10	C15	1.403915
C11	C13	1.391657
C11	C14	1.385772
C12	H23	1.090462
C12	H24	1.090201
C12	H25	1.091066
C13	H27	1.082721
C13	C16	1.381937
C14	H28	1.084428
C15	H29	1.075607
C16	C18	1.386011
C16	H30	1.080454
C17	H32	1.087431
C17	H33	1.087575
C17	H31	1.090226

Solvation input


CPCM Dielectric	-0.05782693Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.85906200	Eh
Nuclear Repulsion	1476.01202040	Eh
Electronic Energy	-2733.87108240	Eh
One Electron Energy	-4651.53786593	Eh
Two Electron Energy	1917.66678353	Eh
Potential Energy	-2511.74213866	Eh
Kinetic Energy	1253.88307667	Eh
Virial Ratio	2.00317094
Dispersion correction	-0.016463117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.12768	29.73275	-3.39493
y	-14.20521	9.66085	-4.54436
z	-3.35290	0.63993	-2.71297
μ [Debye]			15.98242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.859062	Eh
Final Single Point Energy	-1257.87552512
CPCM Dielectric	-0.05782693	Eh
Nuclear Repulsion	1476.0120204	Eh
Dispersion correction	-0.016463117	Eh

Report data

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