Nitenpyram_CONF11_water

Title:	Nitenpyram_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352639
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_CONF11_water
Cl	4.857538	-1.248206	-0.841778
O	-2.099189	3.705747	-1.601589
O	-2.861288	3.477654	0.391615
N	-1.679397	-0.520133	0.181300
N	-2.449247	1.124421	1.625412
N	2.624774	-2.345398	-0.077677
N	-2.292181	3.001732	-0.605083
C	-0.762353	-1.197364	1.098092
C	-1.677676	-1.017786	-1.194179
C	-2.005846	0.785075	0.420049
C	0.661515	-1.153039	0.609657
C	-1.959000	-2.506097	-1.276383
C	1.325909	0.051669	0.390846
C	1.365862	-2.317831	0.355201
C	-1.856462	1.711461	-0.627529
C	2.629934	0.042213	-0.063674
C	-2.979240	0.235187	2.634941
C	3.217896	-1.195602	-0.277280
H	-1.077185	-2.231884	1.236236
H	-0.809485	-0.732959	2.079865
H	-2.461601	-0.491712	-1.736196
H	-0.732345	-0.793282	-1.699943
H	-1.161377	-3.118789	-0.857809
H	-2.892153	-2.765695	-0.776634
H	-2.056280	-2.781035	-2.326509
H	-2.630357	2.111446	1.745307
H	0.836050	0.999750	0.576835
H	0.896089	-3.282791	0.509382
H	-1.332261	1.435697	-1.525774
H	3.170681	0.960678	-0.240559
H	-3.257714	-0.724392	2.207777
H	-3.872001	0.690824	3.057672
H	-2.272722	0.064619	3.447294

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	1.734892
O2	N7	1.235276
O3	N7	1.242494
N4	C9	1.462739
N4	C10	1.366433
N4	C8	1.462915
N5	C10	1.328405
N5	H26	1.010640
N5	C17	1.445952
N6	C14	1.331541
N6	C18	1.309071
N7	C15	1.362040
C8	C11	1.505966
C8	H19	1.090153
C8	H20	1.087093
C9	H22	1.095377
C9	C12	1.516895
C9	H21	1.088611
C10	C15	1.406388
C11	C13	1.393061
C11	C14	1.384772
C12	H25	1.089871
C12	H24	1.089915
C12	H23	1.089403
C13	C16	1.380999
C13	H27	1.083241
C14	H28	1.084254
C15	H29	1.075954
C16	H30	1.080404
C16	C18	1.386908
C17	H32	1.087809
C17	H33	1.090036
C17	H31	1.086650

Solvation input


CPCM Dielectric	-0.05301521Eh
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	-1257.86003061	Eh
Nuclear Repulsion	1450.23422796	Eh
Electronic Energy	-2708.09425857	Eh
One Electron Energy	-4599.00575343	Eh
Two Electron Energy	1890.91149486	Eh
Potential Energy	-2511.73599465	Eh
Kinetic Energy	1253.87596405	Eh
Virial Ratio	2.00317740
Dispersion correction	-0.016171034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.83336	23.99355	-0.83981
y	-8.15390	4.86224	-3.29166
z	6.59775	-4.22912	2.36863
μ [Debye]			10.52646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86003061	Eh
Final Single Point Energy	-1257.87620164
CPCM Dielectric	-0.05301521	Eh
Nuclear Repulsion	1450.23422796	Eh
Dispersion correction	-0.016171034	Eh

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