Nitenpyram_CONF20_water

Title:	Nitenpyram_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352631
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_water
Cl	4.772451	-0.733031	0.233098
O	-1.278819	3.745959	1.241020
O	-2.437391	3.348126	-0.521253
N	-1.829446	-0.722797	0.211912
N	-2.675052	0.801626	-1.318674
N	2.517310	-2.009027	0.469629
N	-1.765064	2.941228	0.441058
C	-1.039460	-1.572163	-0.687971
C	-1.645373	-0.995516	1.637546
C	-2.026808	0.580025	-0.183476
C	0.437528	-1.338659	-0.519338
C	-2.063322	-2.403246	2.017874
C	1.069875	-0.230474	-1.078227
C	1.218216	-2.191947	0.244945
C	-1.538136	1.610435	0.634493
C	2.418172	-0.024657	-0.855833
C	-3.416503	-0.160401	-2.098611
C	3.078466	-0.954844	-0.068396
H	-1.322177	-1.388099	-1.721809
H	-1.285089	-2.614284	-0.489648
H	-0.611563	-0.820696	1.956553
H	-2.269432	-0.293723	2.188488
H	-3.089603	-2.610182	1.714679
H	-1.418015	-3.172329	1.595012
H	-2.009337	-2.501173	3.101944
H	-2.750189	1.774684	-1.583247
H	0.519969	0.467553	-1.696941
H	0.779302	-3.074508	0.696921
H	-0.903112	1.383982	1.473083
H	2.935779	0.822719	-1.281585
H	-2.842481	-0.530432	-2.948987
H	-4.307862	0.328371	-2.484954
H	-3.724298	-1.006276	-1.489848

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	1.734844
O2	N7	1.234490
O3	N7	1.242430
N4	C9	1.463110
N4	C10	1.375728
N4	C8	1.468091
N5	C17	1.443450
N5	H26	1.011181
N5	C10	1.325897
N6	C18	1.309835
N6	C14	1.331010
N7	C15	1.363790
C8	C11	1.504811
C8	H19	1.087488
C8	H20	1.088890
C9	C12	1.516916
C9	H22	1.088807
C9	H21	1.095943
C10	C15	1.403431
C11	C14	1.386255
C11	C13	1.392944
C12	H24	1.089368
C12	H23	1.089955
C12	H25	1.089822
C13	C16	1.381928
C13	H27	1.082795
C14	H28	1.084362
C15	H29	1.075997
C16	H30	1.080383
C16	C18	1.386107
C17	H32	1.087511
C17	H31	1.090671
C17	H33	1.086662

Solvation input


CPCM Dielectric	-0.05254955Eh
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	-1257.85924022	Eh
Nuclear Repulsion	1463.47743282	Eh
Electronic Energy	-2721.33667303	Eh
One Electron Energy	-4625.76901879	Eh
Two Electron Energy	1904.43234576	Eh
Potential Energy	-2511.73607399	Eh
Kinetic Energy	1253.87683377	Eh
Virial Ratio	2.00317607
Dispersion correction	-0.016423442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.05052	25.15399	-1.89653
y	-11.13625	7.31228	-3.82397
z	-1.42898	-0.52589	-1.95487
μ [Debye]			11.93322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85924022	Eh
Final Single Point Energy	-1257.87566366
CPCM Dielectric	-0.05254955	Eh
Nuclear Repulsion	1463.47743282	Eh
Dispersion correction	-0.016423442	Eh

Report data

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