Nitenpyram_CONF72_octanol

Title:	Nitenpyram_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352643
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_CONF72_octanol
Cl	4.599886	-0.016557	0.309994
O	-1.478487	3.246272	1.866677
O	-1.610581	3.189722	-0.272459
N	-1.923270	-0.955803	0.021150
N	-1.639356	0.783711	-1.467448
N	2.281606	-0.944935	1.032272
N	-1.570519	2.608296	0.820384
C	-0.971606	-1.880120	-0.604506
C	-2.578632	-1.421397	1.240408
C	-1.738532	0.381565	-0.203084
C	0.455330	-1.429961	-0.440199
C	-3.543047	-2.560422	0.962528
C	1.227480	-1.016590	-1.518469
C	1.043781	-1.371194	0.817762
C	-1.612392	1.239704	0.894112
C	2.522350	-0.572101	-1.312176
C	-2.153387	0.086559	-2.622917
C	2.982505	-0.559347	-0.006588
H	-1.190390	-2.041853	-1.660900
H	-1.105006	-2.848938	-0.124630
H	-1.843656	-1.721930	1.994128
H	-3.144149	-0.592464	1.661271
H	-4.033346	-2.853108	1.891675
H	-4.314838	-2.253552	0.256527
H	-3.050840	-3.448867	0.565404
H	-1.416694	1.763042	-1.583029
H	0.823605	-1.041012	-2.523265
H	0.494554	-1.688775	1.697748
H	-1.511853	0.843031	1.889788
H	3.143538	-0.246870	-2.134468
H	-1.378252	-0.459511	-3.163135
H	-2.578832	0.820709	-3.304159
H	-2.939544	-0.610605	-2.340372

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	1.735156
O2	N7	1.228907
O3	N7	1.238534
N4	C9	1.460434
N4	C10	1.368562
N4	C8	1.466790
N5	C17	1.444077
N5	C10	1.330479
N5	H26	1.010953
N6	C18	1.311170
N6	C14	1.326621
N7	C15	1.371216
C8	C11	1.505253
C8	H19	1.090868
C8	H20	1.089351
C9	H22	1.088148
C9	C12	1.518121
C9	H21	1.094808
C10	C15	1.398625
C11	C14	1.390034
C11	C13	1.389157
C12	H23	1.090583
C12	H24	1.090077
C12	H25	1.090555
C13	H27	1.083202
C13	C16	1.384491
C14	H28	1.084843
C15	H29	1.076489
C16	C18	1.384365
C16	H30	1.080654
C17	H32	1.088150
C17	H33	1.088077
C17	H31	1.091266

Solvation input


CPCM Dielectric	-0.04502969Eh
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	-1257.85822564	Eh
Nuclear Repulsion	1478.03248390	Eh
Electronic Energy	-2735.89070954	Eh
One Electron Energy	-4655.37143412	Eh
Two Electron Energy	1919.48072459	Eh
Potential Energy	-2511.73965832	Eh
Kinetic Energy	1253.88143269	Eh
Virial Ratio	2.00317159
Dispersion correction	-0.016687034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.65457	26.98624	-1.66833
y	-15.12052	10.78404	-4.33648
z	-6.92310	4.08497	-2.83813
μ [Debye]			13.83899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85822564	Eh
Final Single Point Energy	-1257.87491267
CPCM Dielectric	-0.04502969	Eh
Nuclear Repulsion	1478.0324839	Eh
Dispersion correction	-0.016687034	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License