Nitenpyram_CONF21_water

Title:	Nitenpyram_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352630
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_CONF21_water
Cl	5.215772	-1.801367	0.022471
O	-4.483381	3.098293	-1.157928
O	-3.343822	3.393187	0.636371
N	-1.329875	-0.137191	-0.325022
N	-1.582940	1.523943	1.304574
N	2.833129	-2.381992	0.897013
N	-3.614342	2.706075	-0.368751
C	-0.665538	-1.096210	0.536356
C	-1.533928	-0.611866	-1.694466
C	-1.940631	0.971150	0.143649
C	0.825925	-1.193508	0.340127
C	-2.701289	-1.571112	-1.861293
C	1.564875	-0.333289	-0.461386
C	1.520438	-2.204867	0.990070
C	-2.995870	1.525022	-0.623033
C	2.933888	-0.506939	-0.573767
C	-0.280416	1.497705	1.942730
C	3.502646	-1.550375	0.134184
H	-1.100918	-2.079902	0.338794
H	-0.898873	-0.900209	1.580670
H	-1.628398	0.244453	-2.360157
H	-0.614359	-1.116494	-1.994528
H	-3.655199	-1.122783	-1.585300
H	-2.765260	-1.878411	-2.904936
H	-2.569924	-2.473319	-1.263601
H	-2.157924	2.327037	1.531158
H	1.089565	0.476348	-1.000776
H	0.990509	-2.909493	1.621649
H	-3.384549	1.016532	-1.485373
H	3.531233	0.148128	-1.191410
H	-0.189374	0.715374	2.695314
H	-0.148282	2.452734	2.445524
H	0.526446	1.394120	1.220575

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	1.735015
O2	N7	1.237685
O3	N7	1.247227
N4	C10	1.349480
N4	C9	1.463670
N4	C8	1.450184
N5	C10	1.334642
N5	H26	1.013364
N5	C17	1.450690
N6	C14	1.327852
N6	C18	1.312154
N7	C15	1.357223
C8	H20	1.087866
C8	C11	1.507460
C8	H19	1.093726
C9	H21	1.088738
C9	C12	1.520104
C9	H22	1.091006
C10	C15	1.417076
C11	C14	1.388388
C11	C13	1.388685
C12	H23	1.089548
C12	H24	1.089824
C12	H25	1.090170
C13	C16	1.384551
C13	H27	1.082762
C14	H28	1.084534
C15	H29	1.073901
C16	H30	1.080471
C16	C18	1.383271
C17	H33	1.087779
C17	H31	1.089364
C17	H32	1.087355

Solvation input


CPCM Dielectric	-0.05738871Eh
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	-1257.85974226	Eh
Nuclear Repulsion	1433.84320882	Eh
Electronic Energy	-2691.70295108	Eh
One Electron Energy	-4565.73344562	Eh
Two Electron Energy	1874.03049454	Eh
Potential Energy	-2511.72201607	Eh
Kinetic Energy	1253.86227381	Eh
Virial Ratio	2.00318812
Dispersion correction	-0.015813226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19796	21.02603	1.82807
y	-0.91927	-1.75783	-2.67710
z	-2.12637	2.28772	0.16135
μ [Debye]			8.24998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85974226	Eh
Final Single Point Energy	-1257.87555548
CPCM Dielectric	-0.05738871	Eh
Nuclear Repulsion	1433.84320882	Eh
Dispersion correction	-0.015813226	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License