Nitenpyram_CONF37_water

Title:	Nitenpyram_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352619
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_CONF37_water
Cl	4.519489	-0.193211	-1.202311
O	-0.261907	3.130785	1.813554
O	-1.525473	3.191415	0.079497
N	-1.922365	-0.933429	0.465333
N	-2.793724	0.927788	-0.616663
N	2.839082	-0.590668	0.744163
N	-0.997844	2.551169	1.006738
C	-0.775319	-1.533616	1.127674
C	-3.110899	-1.788555	0.401324
C	-1.992807	0.411617	0.313851
C	0.531191	-1.177281	0.479061
C	-3.019669	-2.905189	-0.619937
C	0.689836	-1.164704	-0.903184
C	1.642582	-0.878819	1.249830
C	-1.209002	1.217044	1.164202
C	1.923497	-0.858405	-1.445068
C	-3.236504	0.259106	-1.822006
C	2.954936	-0.581868	-0.560619
H	-0.907726	-2.614379	1.064821
H	-0.747801	-1.304829	2.197838
H	-3.250153	-2.218359	1.397611
H	-3.989205	-1.172812	0.225416
H	-2.159922	-3.551165	-0.439525
H	-3.911792	-3.527926	-0.550394
H	-2.950572	-2.529154	-1.639229
H	-2.786023	1.938130	-0.640435
H	-0.144099	-1.386255	-1.558164
H	1.568038	-0.867370	2.331544
H	-0.734955	0.797172	2.033455
H	2.077759	-0.838021	-2.514309
H	-3.401579	1.021072	-2.578707
H	-4.170892	-0.284088	-1.690400
H	-2.476960	-0.427766	-2.193101

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	1.735122
O2	N7	1.236329
O3	N7	1.244220
N4	C9	1.465589
N4	C10	1.355381
N4	C8	1.454178
N5	H26	1.010651
N5	C10	1.331825
N5	C17	1.447771
N6	C18	1.309945
N6	C14	1.330542
N7	C15	1.359879
C8	H20	1.094693
C8	C11	1.501546
C8	H19	1.090656
C9	H22	1.086970
C9	H21	1.093943
C9	C12	1.515971
C10	C15	1.409312
C11	C13	1.391376
C11	C14	1.385047
C12	H25	1.088638
C12	H24	1.090193
C12	H23	1.090412
C13	C16	1.381802
C13	H27	1.083296
C14	H28	1.084340
C15	H29	1.075460
C16	C18	1.386575
C16	H30	1.080504
C17	H33	1.089225
C17	H31	1.086480
C17	H32	1.088789

Solvation input


CPCM Dielectric	-0.06102842Eh
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	-1257.85994452	Eh
Nuclear Repulsion	1477.11245068	Eh
Electronic Energy	-2734.97239521	Eh
One Electron Energy	-4653.56488972	Eh
Two Electron Energy	1918.59249451	Eh
Potential Energy	-2511.74468423	Eh
Kinetic Energy	1253.88473970	Eh
Virial Ratio	2.00317031
Dispersion correction	-0.016747864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.16895	28.34616	-3.82279
y	-15.38670	10.37535	-5.01135
z	-2.53139	0.87064	-1.66075
μ [Debye]			16.56765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85994452	Eh
Final Single Point Energy	-1257.87669239
CPCM Dielectric	-0.06102842	Eh
Nuclear Repulsion	1477.11245068	Eh
Dispersion correction	-0.016747864	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License