Nitenpyram_CONF9_gas

Title:	Nitenpyram_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352679
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_CONF9_gas
Cl	5.005381	-1.082284	0.142777
O	-1.866691	4.065023	0.886546
O	-2.870701	3.315683	-0.853224
N	-1.642909	-0.501652	0.304374
N	-2.721603	0.697705	-1.360060
N	2.704137	-2.288894	0.111924
N	-2.175705	3.153362	0.149054
C	-0.887635	-1.391691	-0.571117
C	-1.362305	-0.621775	1.728231
C	-2.032784	0.720059	-0.204779
C	0.603406	-1.257224	-0.404940
C	-1.579986	-2.034993	2.241364
C	1.258719	-0.041768	-0.598483
C	1.388151	-2.342329	-0.048600
C	-1.697119	1.876699	0.467098
C	2.626126	0.031125	-0.429910
C	-3.567270	-0.392035	-1.788872
C	3.292732	-1.136445	-0.072345
H	-1.152152	-1.176741	-1.605407
H	-1.186717	-2.426482	-0.390283
H	-0.343362	-0.296483	1.972086
H	-2.042818	0.049324	2.250591
H	-1.504902	-2.037762	3.328021
H	-2.570317	-2.402639	1.972598
H	-0.836311	-2.740844	1.872600
H	-2.952467	1.625762	-1.691555
H	0.706069	0.847282	-0.877517
H	0.934369	-3.315442	0.114886
H	-1.027228	1.862078	1.308784
H	3.164152	0.957049	-0.571641
H	-3.737929	-1.094885	-0.975476
H	-3.146074	-0.941595	-2.633524
H	-4.532448	0.004664	-2.100805

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	1.726956
O2	N7	1.212646
O3	N7	1.230418
N4	C9	1.456206
N4	C10	1.379789
N4	C8	1.459141
N5	C10	1.345231
N5	H26	1.012164
N5	C17	1.444495
N6	C18	1.307110
N6	C14	1.326817
N7	C15	1.400023
C8	C11	1.506287
C8	H19	1.089003
C8	H20	1.092219
C9	H21	1.097053
C9	H22	1.089189
C9	C12	1.519169
C10	C15	1.379096
C11	C14	1.385733
C11	C13	1.394356
C12	H23	1.089251
C12	H24	1.090025
C12	H25	1.089617
C13	C16	1.379686
C13	H27	1.083371
C14	H28	1.086091
C15	H29	1.075827
C16	C18	1.391199
C16	H30	1.080229
C17	H32	1.092181
C17	H33	1.089147
C17	H31	1.088456

Total SCF energy

	Value	Units
Total Energy	-1257.83444034	Eh
Nuclear Repulsion	1450.26328938	Eh
Electronic Energy	-2708.09772972	Eh
One Electron Energy	-4599.74092057	Eh
Two Electron Energy	1891.64319086	Eh
Potential Energy	-2511.74868599	Eh
Kinetic Energy	1253.91424565	Eh
Virial Ratio	2.00312637
Dispersion correction	-0.016227659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.97696	25.10828	-0.86867
y	-9.03365	6.96647	-2.06718
z	1.64319	-2.07056	-0.42737
μ [Debye]			5.80202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83444034	Eh
Final Single Point Energy	-1257.850668
Nuclear Repulsion	1450.26328938	Eh
Dispersion correction	-0.016227659	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License