Nitenpyram_CONF26_water

Title:	Nitenpyram_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352625
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_CONF26_water
Cl	4.778477	-2.800174	-0.654824
O	-2.915854	4.349728	0.531478
O	-3.877898	3.015387	-0.846263
N	-1.059983	0.135323	0.246254
N	-3.022074	0.471906	-0.934866
N	2.627152	-1.438246	-1.193296
N	-3.003986	3.234562	0.008689
C	0.194698	0.741082	0.671897
C	-1.381984	-1.143761	0.890593
C	-2.097380	0.954004	-0.113728
C	1.357634	-0.170934	0.395334
C	-1.654355	-1.009527	2.379610
C	2.241233	-0.551836	1.395970
C	1.602399	-0.651443	-0.884282
C	-2.133946	2.260158	0.401125
C	3.317851	-1.367620	1.091322
C	-2.897379	-0.696386	-1.775723
C	3.448867	-1.771278	-0.225438
H	0.193675	1.012568	1.732501
H	0.335461	1.664989	0.109845
H	-2.245767	-1.591576	0.407231
H	-0.553561	-1.830354	0.714778
H	-0.780210	-0.664895	2.932695
H	-2.475735	-0.317732	2.572240
H	-1.934643	-1.981718	2.785754
H	-3.783420	1.106414	-1.133058
H	2.094144	-0.212370	2.413792
H	0.945084	-0.388638	-1.705013
H	-1.461304	2.555851	1.187537
H	4.020994	-1.678263	1.850431
H	-3.437713	-1.553985	-1.373724
H	-1.853329	-0.970744	-1.908625
H	-3.318260	-0.462673	-2.751380

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	1.735184
O2	N7	1.234776
O3	N7	1.242056
N4	C9	1.467962
N4	C8	1.456825
N4	C10	1.369678
N5	H26	1.010707
N5	C10	1.327307
N5	C17	1.444817
N6	C18	1.312583
N6	C14	1.328408
N7	C15	1.363979
C8	C11	1.503556
C8	H19	1.094800
C8	H20	1.090560
C9	H22	1.090232
C9	H21	1.086415
C9	C12	1.519663
C10	C15	1.404439
C11	C13	1.388202
C11	C14	1.388602
C12	H25	1.090261
C12	H24	1.091032
C12	H23	1.090323
C13	H27	1.082975
C13	C16	1.384709
C14	H28	1.083849
C15	H29	1.076255
C16	H30	1.080350
C16	C18	1.383460
C17	H32	1.087647
C17	H33	1.087966
C17	H31	1.090431

Solvation input


CPCM Dielectric	-0.05210669Eh
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	-1257.85839173	Eh
Nuclear Repulsion	1428.38307667	Eh
Electronic Energy	-2686.24146839	Eh
One Electron Energy	-4555.36958933	Eh
Two Electron Energy	1869.12812093	Eh
Potential Energy	-2511.73385196	Eh
Kinetic Energy	1253.87546023	Eh
Virial Ratio	2.00317650
Dispersion correction	-0.015779978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.28445	21.03829	0.75383
y	-1.38466	-2.02596	-3.41062
z	8.01746	-6.64819	1.36927
μ [Debye]			9.53615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.85839173	Eh
Final Single Point Energy	-1257.8741717
CPCM Dielectric	-0.05210669	Eh
Nuclear Repulsion	1428.38307667	Eh
Dispersion correction	-0.015779978	Eh

Report data

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