Nitenpyram_CONF15_octanol

Title:	Nitenpyram_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352673
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_CONF15_octanol
Cl	4.950487	-1.079441	0.162492
O	-1.756125	4.018734	0.996570
O	-2.866462	3.343808	-0.709051
N	-1.675227	-0.532053	0.286058
N	-2.757815	0.730686	-1.325984
N	2.643424	-2.278789	0.188674
N	-2.130697	3.108698	0.259489
C	-0.937356	-1.427835	-0.603668
C	-1.408205	-0.696106	1.712792
C	-2.061868	0.691989	-0.192354
C	0.553420	-1.289323	-0.438091
C	-1.692430	-2.106543	2.195131
C	1.214925	-0.095934	-0.721779
C	1.326327	-2.346309	0.015051
C	-1.701584	1.835989	0.530279
C	2.581583	-0.008468	-0.542572
C	-3.495841	-0.360207	-1.918832
C	3.233517	-1.143401	-0.081340
H	-1.198841	-1.215602	-1.638044
H	-1.238770	-2.459469	-0.419340
H	-0.377782	-0.419845	1.963918
H	-2.060939	-0.011907	2.252542
H	-1.592611	-2.133307	3.280367
H	-2.708629	-2.414574	1.946117
H	-1.000482	-2.846499	1.793608
H	-2.958939	1.661720	-1.664441
H	0.673433	0.767240	-1.089531
H	0.864938	-3.300559	0.246882
H	-1.011506	1.766535	1.353243
H	3.119351	0.904306	-0.756134
H	-4.465089	0.015204	-2.243274
H	-3.663882	-1.156500	-1.196806
H	-2.989917	-0.778901	-2.790383

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	1.735376
O2	N7	1.229536
O3	N7	1.238829
N4	C9	1.460748
N4	C10	1.369908
N4	C8	1.462358
N5	C10	1.330773
N5	H26	1.010855
N5	C17	1.444368
N6	C18	1.307755
N6	C14	1.330206
N7	C15	1.370129
C8	C11	1.506325
C8	H19	1.087819
C8	H20	1.090457
C9	H21	1.095973
C9	C12	1.517487
C9	H22	1.088816
C10	C15	1.400264
C11	C14	1.385620
C11	C13	1.393645
C12	H24	1.090666
C12	H23	1.090146
C12	H25	1.089747
C13	C16	1.381130
C13	H27	1.083293
C14	H28	1.084997
C15	H29	1.076244
C16	C18	1.387741
C16	H30	1.080722
C17	H31	1.088870
C17	H33	1.091268
C17	H32	1.087953

Solvation input


CPCM Dielectric	-0.04107418Eh
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	-1257.86155382	Eh
Nuclear Repulsion	1450.92162245	Eh
Electronic Energy	-2708.78317627	Eh
One Electron Energy	-4600.57972715	Eh
Two Electron Energy	1891.79655088	Eh
Potential Energy	-2511.73511994	Eh
Kinetic Energy	1253.87356612	Eh
Virial Ratio	2.00318053
Dispersion correction	-0.016212729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.93736	24.63433	-1.30303
y	-9.28290	5.86244	-3.42046
z	0.63587	-1.81083	-1.17496
μ [Debye]			9.77121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86155382	Eh
Final Single Point Energy	-1257.87776655
CPCM Dielectric	-0.04107418	Eh
Nuclear Repulsion	1450.92162245	Eh
Dispersion correction	-0.016212729	Eh

Report data

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