Nitenpyram_CONF42_water

Title:	Nitenpyram_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352616
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_CONF42_water
Cl	4.766135	-0.585622	-0.820028
O	-1.620957	3.840642	-0.860811
O	-2.509954	3.292826	1.014254
N	-1.778053	-0.690021	-0.013592
N	-2.464493	0.699296	1.712019
N	2.518005	-0.019805	0.360582
N	-1.942950	2.973066	-0.043580
C	-0.885945	-1.579799	0.735687
C	-1.773089	-0.884519	-1.463502
C	-1.978637	0.572987	0.483693
C	0.555289	-1.397690	0.335828
C	-2.204407	-2.282762	-1.863199
C	1.231333	-2.332966	-0.438471
C	1.257642	-0.258488	0.707846
C	-1.662495	1.670374	-0.333146
C	2.546650	-2.104792	-0.804175
C	-3.079421	-0.333481	2.512612
C	3.124040	-0.922943	-0.373120
H	-1.192242	-2.612075	0.572669
H	-0.988915	-1.400318	1.803199
H	-2.478026	-0.175310	-1.893878
H	-0.791660	-0.661571	-1.896286
H	-1.498389	-3.055542	-1.561253
H	-3.182195	-2.530358	-1.450171
H	-2.280931	-2.325630	-2.949539
H	-2.544448	1.650934	2.043607
H	0.735215	-3.242196	-0.754814
H	0.792105	0.498956	1.328337
H	-1.129167	1.523953	-1.256259
H	3.096082	-2.816712	-1.402925
H	-3.413847	-1.162647	1.895130
H	-3.945648	0.092112	3.014194
H	-2.403536	-0.716603	3.277817

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	1.734932
O2	N7	1.234599
O3	N7	1.242076
N4	C9	1.462906
N4	C10	1.372121
N4	C8	1.465940
N5	H26	1.010920
N5	C10	1.326949
N5	C17	1.444200
N6	C18	1.311966
N6	C14	1.328938
N7	C15	1.363638
C8	C11	1.506720
C8	H20	1.087381
C8	H19	1.089030
C9	H21	1.088640
C9	C12	1.516864
C9	H22	1.095541
C10	C15	1.404076
C11	C14	1.389057
C11	C13	1.389718
C12	H25	1.089875
C12	H24	1.089938
C12	H23	1.089413
C13	C16	1.384147
C13	H27	1.083007
C14	H28	1.084184
C15	H29	1.076111
C16	H30	1.080374
C16	C18	1.384180
C17	H33	1.090478
C17	H31	1.086573
C17	H32	1.087687

Solvation input


CPCM Dielectric	-0.05549428Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.85899430	Eh
Nuclear Repulsion	1459.08580297	Eh
Electronic Energy	-2716.94479727	Eh
One Electron Energy	-4617.16843866	Eh
Two Electron Energy	1900.22364138	Eh
Potential Energy	-2511.73302616	Eh
Kinetic Energy	1253.87403186	Eh
Virial Ratio	2.00317812
Dispersion correction	-0.016304260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.18675	24.77264	-1.41411
y	-14.95172	9.11792	-5.83379
z	2.00699	-1.22943	0.77757
μ [Debye]			15.38522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.8589943	Eh
Final Single Point Energy	-1257.87529856
CPCM Dielectric	-0.05549428	Eh
Nuclear Repulsion	1459.08580297	Eh
Dispersion correction	-0.016304260	Eh

Report data

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