Nitenpyram_CONF53_octanol

Title:	Nitenpyram_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352648
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_CONF53_octanol
Cl	4.749527	-1.658650	-0.762734
O	-2.540225	3.982694	1.279710
O	-2.346087	3.492164	-0.798880
N	-1.590930	-0.421107	0.422653
N	-2.034695	0.886956	-1.446953
N	2.552837	-2.257274	0.491519
N	-2.370804	3.147199	0.391351
C	-0.621155	-0.499236	1.506098
C	-2.046158	-1.692345	-0.129530
C	-1.941490	0.777564	-0.123776
C	0.762895	-0.737907	0.963266
C	-2.956665	-2.444818	0.828219
C	1.480282	0.285172	0.346848
C	1.355880	-1.989471	1.008239
C	-2.218667	1.836897	0.754055
C	2.725521	0.024460	-0.190327
C	-1.313663	0.099357	-2.423996
C	3.197882	-1.276700	-0.085579
H	-0.900343	-1.302265	2.188158
H	-0.633000	0.417909	2.090980
H	-2.601130	-1.507713	-1.045447
H	-1.187917	-2.313270	-0.403113
H	-3.839373	-1.854891	1.076338
H	-3.292798	-3.367465	0.353071
H	-2.460155	-2.724614	1.757485
H	-2.402739	1.771362	-1.769141
H	1.071919	1.287522	0.290984
H	0.847639	-2.819643	1.487516
H	-2.332611	1.647015	1.807757
H	3.306178	0.799209	-0.670418
H	-0.873875	0.776610	-3.154509
H	-1.963277	-0.595884	-2.956961
H	-0.505255	-0.462302	-1.961406

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	1.735519
O2	N7	1.231234
O3	N7	1.239460
N4	C10	1.363191
N4	C9	1.458830
N4	C8	1.456166
N5	C17	1.447347
N5	C10	1.330959
N5	H26	1.010661
N6	C18	1.307918
N6	C14	1.330949
N7	C15	1.368061
C8	H20	1.087834
C8	C11	1.505731
C8	H19	1.089958
C9	H21	1.086732
C9	C12	1.520698
C9	H22	1.094063
C10	C15	1.403425
C11	C14	1.385665
C11	C13	1.393308
C12	H25	1.090112
C12	H23	1.090298
C12	H24	1.090884
C13	C16	1.380995
C13	H27	1.083783
C14	H28	1.084989
C15	H29	1.076720
C16	H30	1.080688
C16	C18	1.388205
C17	H33	1.087646
C17	H31	1.088914
C17	H32	1.090601

Solvation input


CPCM Dielectric	-0.04273617Eh
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	-1257.85882445	Eh
Nuclear Repulsion	1452.11480332	Eh
Electronic Energy	-2709.97362777	Eh
One Electron Energy	-4602.81292119	Eh
Two Electron Energy	1892.83929342	Eh
Potential Energy	-2511.72830132	Eh
Kinetic Energy	1253.86947687	Eh
Virial Ratio	2.00318163
Dispersion correction	-0.016448569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.37730	23.07185	-0.30545
y	-7.36404	4.19475	-3.16929
z	-0.16352	-0.55190	-0.71542
μ [Debye]			8.29480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85882445	Eh
Final Single Point Energy	-1257.87527302
CPCM Dielectric	-0.04273617	Eh
Nuclear Repulsion	1452.11480332	Eh
Dispersion correction	-0.016448569	Eh

Report data

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