Nitenpyram_CONF20_octanol

Title:	Nitenpyram_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352668
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_CONF20_octanol
Cl	4.803491	-0.725526	0.210506
O	-1.322912	3.757866	1.244851
O	-2.448849	3.338149	-0.530550
N	-1.799800	-0.717475	0.216592
N	-2.639428	0.790171	-1.328283
N	2.548960	-1.998083	0.455240
N	-1.783017	2.951222	0.440398
C	-1.014941	-1.568857	-0.681781
C	-1.651675	-1.005457	1.641167
C	-2.004938	0.584125	-0.178589
C	0.463428	-1.335059	-0.520996
C	-2.125309	-2.403536	1.996331
C	1.091987	-0.227885	-1.087196
C	1.250233	-2.185935	0.241030
C	-1.531340	1.617699	0.635791
C	2.441357	-0.018820	-0.873984
C	-3.429206	-0.169733	-2.060473
C	3.107841	-0.946760	-0.087670
H	-1.303036	-1.387647	-1.715266
H	-1.259294	-2.611119	-0.479688
H	-0.618829	-0.865428	1.981772
H	-2.263227	-0.288397	2.186829
H	-3.142213	-2.576871	1.641285
H	-1.483922	-3.190009	1.598449
H	-2.126343	-2.511709	3.081150
H	-2.716342	1.761930	-1.597569
H	0.536346	0.467319	-1.704950
H	0.816599	-3.068871	0.699334
H	-0.897959	1.401554	1.478939
H	2.954909	0.829282	-1.303947
H	-2.895480	-0.574536	-2.922252
H	-4.324559	0.329162	-2.427323
H	-3.733954	-0.994555	-1.419693

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	1.735823
O2	N7	1.228624
O3	N7	1.239268
N4	C9	1.460920
N4	C10	1.375650
N4	C8	1.465581
N5	C17	1.442660
N5	H26	1.011309
N5	C10	1.329221
N6	C18	1.308579
N6	C14	1.329611
N7	C15	1.371059
C8	C11	1.505353
C8	H19	1.088084
C8	H20	1.089431
C9	C12	1.518254
C9	H22	1.088999
C9	H21	1.096536
C10	C15	1.398494
C11	C14	1.386988
C11	C13	1.393378
C12	H24	1.090058
C12	H23	1.090961
C12	H25	1.090199
C13	C16	1.382016
C13	H27	1.083358
C14	H28	1.085199
C15	H29	1.076470
C16	H30	1.080685
C16	C18	1.386926
C17	H32	1.088638
C17	H31	1.091509
C17	H33	1.088027

Solvation input


CPCM Dielectric	-0.04103331Eh
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	-1257.86091374	Eh
Nuclear Repulsion	1461.73000973	Eh
Electronic Energy	-2719.59092347	Eh
One Electron Energy	-4622.40288758	Eh
Two Electron Energy	1902.81196411	Eh
Potential Energy	-2511.73352884	Eh
Kinetic Energy	1253.87261509	Eh
Virial Ratio	2.00318078
Dispersion correction	-0.016393944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.35598	25.56446	-1.79152
y	-11.22259	7.72787	-3.49472
z	-1.27267	-0.48419	-1.75686
μ [Debye]			10.93540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86091374	Eh
Final Single Point Energy	-1257.87730769
CPCM Dielectric	-0.04103331	Eh
Nuclear Repulsion	1461.73000973	Eh
Dispersion correction	-0.016393944	Eh

Report data

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