Nitenpyram_CONF9_octanol

Title:	Nitenpyram_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352641
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_octanol
Cl	5.012610	-1.216154	0.114284
O	-1.957932	4.101794	0.921359
O	-3.049749	3.321980	-0.750869
N	-1.613372	-0.448528	0.310733
N	-2.789156	0.708689	-1.315945
N	2.676811	-2.357091	0.087009
N	-2.283350	3.154147	0.208432
C	-0.893676	-1.365731	-0.568644
C	-1.322924	-0.568937	1.737137
C	-2.074286	0.736088	-0.193181
C	0.600307	-1.266577	-0.400166
C	-1.542561	-1.979193	2.253408
C	1.284480	-0.066951	-0.584284
C	1.355217	-2.377899	-0.060888
C	-1.768299	1.917728	0.495105
C	2.656081	-0.027468	-0.426423
C	-3.499605	-0.428838	-1.853521
C	3.289548	-1.215626	-0.090391
H	-1.140502	-1.146355	-1.605341
H	-1.218430	-2.391406	-0.387600
H	-0.301820	-0.245429	1.967856
H	-1.996309	0.100235	2.270234
H	-1.428856	-1.977235	3.337615
H	-2.547739	-2.334703	2.024166
H	-0.824386	-2.697970	1.859366
H	-3.047442	1.619810	-1.669640
H	0.756027	0.839584	-0.854091
H	0.874772	-3.338064	0.095646
H	-1.059759	1.908150	1.305177
H	3.211831	0.889221	-0.563055
H	-3.629501	-1.202483	-1.099697
H	-2.995892	-0.864482	-2.717724
H	-4.486355	-0.098524	-2.173620

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	1.735176
O2	N7	1.229714
O3	N7	1.239271
N4	C9	1.460646
N4	C10	1.367365
N4	C8	1.460318
N5	C10	1.331311
N5	H26	1.010917
N5	C17	1.444885
N6	C18	1.307616
N6	C14	1.330006
N7	C15	1.369741
C8	C11	1.506719
C8	H20	1.090986
C8	H19	1.088021
C9	H21	1.095693
C9	H22	1.088775
C9	C12	1.517761
C10	C15	1.401299
C11	C14	1.385653
C11	C13	1.393232
C12	H23	1.090155
C12	H24	1.090560
C12	H25	1.089810
C13	H27	1.083450
C13	C16	1.381220
C14	H28	1.085010
C15	H29	1.076261
C16	C18	1.387774
C16	H30	1.080669
C17	H32	1.091036
C17	H33	1.088690
C17	H31	1.087957

Solvation input


CPCM Dielectric	-0.04133000Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.86182122	Eh
Nuclear Repulsion	1446.37998707	Eh
Electronic Energy	-2704.24180829	Eh
One Electron Energy	-4591.42876196	Eh
Two Electron Energy	1887.18695367	Eh
Potential Energy	-2511.73317247	Eh
Kinetic Energy	1253.87135126	Eh
Virial Ratio	2.00318252
Dispersion correction	-0.016127246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.35841	24.28591	-1.07249
y	-8.49857	5.10882	-3.38975
z	1.41329	-2.36007	-0.94678
μ [Debye]			9.35196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86182122	Eh
Final Single Point Energy	-1257.87794846
CPCM Dielectric	-0.04133	Eh
Nuclear Repulsion	1446.37998707	Eh
Dispersion correction	-0.016127246	Eh

Report data

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