Nitenpyram_CONF27_gas

Title:	Nitenpyram_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352702
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_CONF27_gas
Cl	5.070820	-1.336147	0.097685
O	-1.147775	3.896340	-0.968448
O	-2.879295	3.433755	0.206436
N	-1.658040	-0.554517	0.084328
N	-3.212117	0.915879	0.993927
N	2.855306	-1.889906	-1.144144
N	-1.832924	3.106080	-0.354509
C	-0.759411	-0.887880	-0.996691
C	-1.749395	-1.546402	1.151380
C	-2.092086	0.733066	0.264846
C	0.704337	-0.961968	-0.631083
C	-2.464973	-2.826766	0.750318
C	1.279617	-0.229262	0.402646
C	1.552986	-1.784062	-1.360436
C	-1.380986	1.783407	-0.287655
C	2.635815	-0.335584	0.646135
C	-4.354319	0.027623	0.960268
C	3.372128	-1.182230	-0.171682
H	-0.909940	-0.170290	-1.805152
H	-1.062658	-1.854895	-1.407737
H	-0.735878	-1.796654	1.482754
H	-2.233938	-1.089105	2.011084
H	-2.513820	-3.501581	1.604633
H	-3.482237	-2.638801	0.410848
H	-1.940300	-3.359497	-0.042673
H	-3.424571	1.902247	1.089569
H	0.679126	0.425701	1.021907
H	1.161025	-2.393101	-2.169825
H	-0.409645	1.646943	-0.729955
H	3.109603	0.221973	1.440821
H	-4.404777	-0.533435	0.026566
H	-5.256888	0.630340	1.034311
H	-4.367473	-0.682584	1.788458

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	1.726790
O2	N7	1.212791
O3	N7	1.231634
N4	C9	1.459720
N4	C10	1.370712
N4	C8	1.444738
N5	C17	1.447328
N5	H26	1.013512
N5	C10	1.348870
N6	C14	1.324395
N6	C18	1.309043
N7	C15	1.399350
C8	H19	1.091423
C8	C11	1.510535
C8	H20	1.093634
C9	H22	1.087655
C9	C12	1.520603
C9	H21	1.095286
C10	C15	1.383523
C11	C14	1.388524
C11	C13	1.391546
C12	H25	1.089917
C12	H24	1.088759
C12	H23	1.089778
C13	C16	1.381978
C13	H27	1.083074
C14	H28	1.086127
C15	H29	1.075990
C16	H30	1.080218
C16	C18	1.388449
C17	H31	1.090473
C17	H32	1.087833
C17	H33	1.091085

Total SCF energy

	Value	Units
Total Energy	-1257.83325463	Eh
Nuclear Repulsion	1441.64655551	Eh
Electronic Energy	-2699.47981013	Eh
One Electron Energy	-4582.45637123	Eh
Two Electron Energy	1882.97656110	Eh
Potential Energy	-2511.73699489	Eh
Kinetic Energy	1253.90374026	Eh
Virial Ratio	2.00313382
Dispersion correction	-0.015831584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.91187	29.49617	-1.41570
y	-10.09373	7.79175	-2.30199
z	5.25841	-4.35748	0.90092
μ [Debye]			7.24079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83325463	Eh
Final Single Point Energy	-1257.84908621
Nuclear Repulsion	1441.64655551	Eh
Dispersion correction	-0.015831584	Eh

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