Nitenpyram_CONF57_octanol

Title:	Nitenpyram_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352645
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_CONF57_octanol
Cl	4.829929	-0.086754	0.403734
O	-2.462137	3.507059	0.842747
O	-1.687371	2.963173	-1.081334
N	-1.832922	-1.001622	0.204479
N	-1.128611	0.374693	-1.521414
N	2.874517	-1.462504	-0.617376
N	-2.059960	2.647877	0.058616
C	-0.784407	-2.003685	0.027593
C	-2.855498	-1.255835	1.220379
C	-1.664739	0.248486	-0.308908
C	0.611217	-1.460339	0.167402
C	-4.263506	-0.958661	0.739984
C	0.970045	-0.567724	1.174865
C	1.611989	-1.870912	-0.699032
C	-2.025823	1.348497	0.482930
C	2.275984	-0.126066	1.265577
C	-1.175752	-0.607905	-2.579315
C	3.178584	-0.616031	0.332358
H	-0.877599	-2.539293	-0.919912
H	-0.938847	-2.753971	0.803528
H	-2.793032	-2.315392	1.461187
H	-2.640470	-0.725688	2.153450
H	-4.499056	-1.537751	-0.153583
H	-4.977071	-1.235913	1.516723
H	-4.419817	0.095650	0.514021
H	-0.960547	1.333010	-1.797198
H	0.238842	-0.212877	1.890930
H	1.389695	-2.569078	-1.499323
H	-2.320075	1.212427	1.508734
H	2.580724	0.570672	2.033508
H	-0.270428	-1.214356	-2.635154
H	-1.274299	-0.077510	-3.524013
H	-2.036588	-1.266125	-2.472470

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	1.735560
O2	N7	1.230773
O3	N7	1.240048
N4	C9	1.463673
N4	C10	1.361845
N4	C8	1.461096
N5	C17	1.444602
N5	H26	1.011273
N5	C10	1.331740
N6	C18	1.308040
N6	C14	1.329452
N7	C15	1.367332
C8	C11	1.504173
C8	H20	1.090347
C8	H19	1.092395
C9	H21	1.088371
C9	H22	1.094493
C9	C12	1.517095
C10	C15	1.402645
C11	C14	1.385937
C11	C13	1.393019
C12	H23	1.090546
C12	H24	1.090581
C12	H25	1.089525
C13	C16	1.381581
C13	H27	1.083200
C14	H28	1.085042
C15	H29	1.075813
C16	C18	1.387678
C16	H30	1.080754
C17	H31	1.091106
C17	H32	1.087881
C17	H33	1.088902

Solvation input


CPCM Dielectric	-0.04405149Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.85866892	Eh
Nuclear Repulsion	1475.00941755	Eh
Electronic Energy	-2732.86808647	Eh
One Electron Energy	-4649.08327730	Eh
Two Electron Energy	1916.21519083	Eh
Potential Energy	-2511.73555656	Eh
Kinetic Energy	1253.87688764	Eh
Virial Ratio	2.00317558
Dispersion correction	-0.016790181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.94354	27.70964	-1.23389
y	-12.22123	7.82197	-4.39926
z	-1.84223	2.07236	0.23013
μ [Debye]			11.62825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85866892	Eh
Final Single Point Energy	-1257.8754591
CPCM Dielectric	-0.04405149	Eh
Nuclear Repulsion	1475.00941755	Eh
Dispersion correction	-0.016790181	Eh

Report data

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