Nitenpyram_CONF26_octanol

Title:	Nitenpyram_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352662
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_CONF26_octanol
Cl	4.752209	-2.803075	-0.717187
O	-2.935525	4.349420	0.498237
O	-3.884191	2.997711	-0.868684
N	-1.063495	0.139518	0.274301
N	-3.001879	0.463296	-0.947244
N	2.598424	-1.429511	-1.207812
N	-3.020494	3.234875	-0.013749
C	0.192571	0.739095	0.699598
C	-1.398768	-1.134262	0.919361
C	-2.094531	0.959091	-0.111318
C	1.353488	-0.170718	0.404000
C	-1.662351	-1.004781	2.411104
C	2.252881	-0.557847	1.388385
C	1.580609	-0.642546	-0.883101
C	-2.143044	2.263141	0.394268
C	3.323298	-1.374594	1.064383
C	-2.850701	-0.697694	-1.791819
C	3.433126	-1.773179	-0.256586
H	0.197824	0.999550	1.763412
H	0.330982	1.670371	0.148821
H	-2.273725	-1.565877	0.440054
H	-0.582001	-1.834241	0.738205
H	-0.780009	-0.683272	2.965433
H	-2.468936	-0.298950	2.615339
H	-1.960787	-1.974279	2.811857
H	-3.773941	1.083855	-1.149222
H	2.123768	-0.222832	2.410448
H	0.911968	-0.372106	-1.693261
H	-1.481778	2.568668	1.186928
H	4.037303	-1.689801	1.811735
H	-3.420534	-1.552768	-1.424491
H	-1.805177	-0.985775	-1.875319
H	-3.217706	-0.452673	-2.787264

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	1.735747
O2	N7	1.229455
O3	N7	1.238198
N4	C9	1.466638
N4	C8	1.455360
N4	C10	1.372384
N5	H26	1.010924
N5	C10	1.329611
N5	C17	1.443627
N6	C18	1.311360
N6	C14	1.326913
N7	C15	1.371373
C8	C11	1.504283
C8	H19	1.095246
C8	H20	1.090774
C9	H22	1.090824
C9	H21	1.087003
C9	C12	1.520374
C10	C15	1.399470
C11	C13	1.388449
C11	C14	1.389545
C12	H25	1.090685
C12	H24	1.091095
C12	H23	1.090494
C13	H27	1.083290
C13	C16	1.384863
C14	H28	1.084702
C15	H29	1.076536
C16	H30	1.080599
C16	C18	1.384157
C17	H32	1.087696
C17	H33	1.088870
C17	H31	1.091234

Solvation input


CPCM Dielectric	-0.04096543Eh
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	-1257.86110382	Eh
Nuclear Repulsion	1428.28646436	Eh
Electronic Energy	-2686.14756818	Eh
One Electron Energy	-4555.32343946	Eh
Two Electron Energy	1869.17587128	Eh
Potential Energy	-2511.73129010	Eh
Kinetic Energy	1253.87018628	Eh
Virial Ratio	2.00318288
Dispersion correction	-0.015783991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.07921	20.76672	0.68751
y	-1.37048	-1.73012	-3.10060
z	8.36786	-7.01169	1.35617
μ [Debye]			8.77771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86110382	Eh
Final Single Point Energy	-1257.87688781
CPCM Dielectric	-0.04096543	Eh
Nuclear Repulsion	1428.28646436	Eh
Dispersion correction	-0.015783991	Eh

Report data

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