Nitenpyram_CONF33_octanol

Title:	Nitenpyram_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352658
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_CONF33_octanol
Cl	4.994611	-1.158617	0.148847
O	-2.085573	3.614519	2.067091
O	-3.016939	3.449046	0.143370
N	-1.596682	-0.469414	0.002743
N	-2.643860	1.179830	-1.243434
N	2.658720	-0.041938	-0.088608
N	-2.330988	2.962669	1.053714
C	-0.826735	-1.073076	-1.078941
C	-1.434762	-1.070383	1.323977
C	-2.034650	0.818766	-0.115405
C	0.647559	-1.148855	-0.769196
C	-1.673636	-2.569107	1.307878
C	1.356840	-2.336561	-0.896165
C	1.359571	-0.027920	-0.359917
C	-1.815666	1.697323	0.954644
C	2.714004	-2.365224	-0.625060
C	-3.296330	0.300732	-2.187197
C	3.299698	-1.177251	-0.222065
H	-0.956352	-0.487679	-1.986956
H	-1.205073	-2.071839	-1.302130
H	-0.445513	-0.857437	1.743695
H	-2.165884	-0.612808	1.988399
H	-2.647154	-2.812153	0.880505
H	-0.909304	-3.120664	0.760559
H	-1.658398	-2.936591	2.334087
H	-2.880335	2.161174	-1.294637
H	0.852957	-3.243789	-1.207664
H	0.865594	0.930837	-0.242006
H	-1.182606	1.410320	1.776338
H	3.287430	-3.276638	-0.716134
H	-3.481664	-0.677770	-1.748851
H	-2.718765	0.169440	-3.103476
H	-4.256740	0.737372	-2.457088

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	1.735123
O2	N7	1.229663
O3	N7	1.239281
N4	C9	1.460493
N4	C10	1.365717
N4	C8	1.458515
N5	C10	1.331898
N5	H26	1.010732
N5	C17	1.445413
N6	C14	1.327250
N6	C18	1.310572
N7	C15	1.369844
C8	C11	1.508386
C8	H19	1.088109
C8	H20	1.091091
C9	H21	1.095501
C9	C12	1.517726
C9	H22	1.088747
C10	C15	1.401721
C11	C14	1.389592
C11	C13	1.389189
C12	H23	1.090622
C12	H25	1.090129
C12	H24	1.089943
C13	C16	1.384274
C13	H27	1.083509
C14	H28	1.084957
C15	H29	1.076251
C16	C18	1.384457
C16	H30	1.080642
C17	H33	1.088983
C17	H32	1.091048
C17	H31	1.088100

Solvation input


CPCM Dielectric	-0.04342805Eh
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	-1257.86101726	Eh
Nuclear Repulsion	1445.78147601	Eh
Electronic Energy	-2703.64249327	Eh
One Electron Energy	-4590.47115368	Eh
Two Electron Energy	1886.82866041	Eh
Potential Energy	-2511.73016693	Eh
Kinetic Energy	1253.86914967	Eh
Virial Ratio	2.00318364
Dispersion correction	-0.016054560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.12085	24.19321	-0.92764
y	-12.12288	7.18399	-4.93888
z	-4.46731	1.98370	-2.48361
μ [Debye]			14.24799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86101726	Eh
Final Single Point Energy	-1257.87707182
CPCM Dielectric	-0.04342805	Eh
Nuclear Repulsion	1445.78147601	Eh
Dispersion correction	-0.016054560	Eh

Report data

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