Nitenpyram_CONF50_water

Title:	Nitenpyram_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352611
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_CONF50_water
Cl	4.679064	-1.753994	-0.719081
O	-2.465077	4.087599	1.227087
O	-2.315605	3.548961	-0.846068
N	-1.643269	-0.359006	0.456361
N	-2.071264	0.932941	-1.439091
N	2.481542	-2.276324	0.570595
N	-2.319045	3.221568	0.354905
C	-0.657313	-0.427852	1.529118
C	-2.021452	-1.635692	-0.147539
C	-1.947383	0.834741	-0.120113
C	0.712800	-0.711205	0.976106
C	-2.725951	-2.559163	0.831412
C	1.432225	0.270022	0.298463
C	1.290230	-1.965362	1.079531
C	-2.177530	1.927450	0.742781
C	2.670140	-0.033229	-0.233065
C	-1.392064	0.120326	-2.430080
C	3.130464	-1.330848	-0.061222
H	-0.945023	-1.201630	2.239182
H	-0.641187	0.506573	2.084422
H	-2.702100	-1.441346	-0.971584
H	-1.146414	-2.141191	-0.566209
H	-3.035009	-3.458064	0.297459
H	-2.089147	-2.880477	1.655133
H	-3.619890	-2.093729	1.246550
H	-2.393890	1.838643	-1.752818
H	1.031439	1.271079	0.189944
H	0.771966	-2.763133	1.599854
H	-2.273550	1.764906	1.802408
H	3.254670	0.707981	-0.758535
H	-1.024771	0.782986	-3.210233
H	-2.053909	-0.610776	-2.892620
H	-0.537180	-0.397530	-2.002509

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	1.734933
O2	N7	1.237755
O3	N7	1.244803
N4	C10	1.360088
N4	C9	1.462069
N4	C8	1.458649
N5	C17	1.450419
N5	C10	1.328417
N5	H26	1.011340
N6	C18	1.309281
N6	C14	1.332268
N7	C15	1.358387
C8	H20	1.087094
C8	C11	1.504434
C8	H19	1.088899
C9	H21	1.086325
C9	C12	1.519033
C9	H22	1.093849
C10	C15	1.411229
C11	C14	1.384569
C11	C13	1.392688
C12	H24	1.089623
C12	H25	1.089998
C12	H23	1.090250
C13	C16	1.380912
C13	H27	1.083753
C14	H28	1.084330
C15	H29	1.076313
C16	H30	1.080364
C16	C18	1.387531
C17	H33	1.087115
C17	H31	1.087502
C17	H32	1.089262

Solvation input


CPCM Dielectric	-0.05536553Eh
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	-1257.85763271	Eh
Nuclear Repulsion	1454.62699045	Eh
Electronic Energy	-2712.48462316	Eh
One Electron Energy	-4607.57550608	Eh
Two Electron Energy	1895.09088292	Eh
Potential Energy	-2511.73191325	Eh
Kinetic Energy	1253.87428053	Eh
Virial Ratio	2.00317684
Dispersion correction	-0.016555746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.78617	22.50362	-0.28255
y	-7.24544	3.65852	-3.58692
z	-0.39975	-0.37939	-0.77914
μ [Debye]			9.35743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85763271	Eh
Final Single Point Energy	-1257.87418846
CPCM Dielectric	-0.05536553	Eh
Nuclear Repulsion	1454.62699045	Eh
Dispersion correction	-0.016555746	Eh

Report data

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