Nitenpyram_CONF32_water

Title:	Nitenpyram_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352622
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_CONF32_water
Cl	4.737640	-0.892125	-1.674601
O	-0.663818	3.818170	1.019538
O	-2.662249	3.374870	0.377328
N	-1.598170	-0.658548	0.527931
N	-3.274229	0.831361	-0.112629
N	2.187083	-0.456358	-1.407923
N	-1.517849	2.989297	0.683488
C	-0.409634	-0.923573	1.312877
C	-2.019351	-1.778711	-0.320714
C	-2.043013	0.607047	0.345110
C	0.892336	-0.934934	0.550343
C	-2.661692	-2.932556	0.425848
C	2.037318	-1.428154	1.170772
C	1.030802	-0.465337	-0.746136
C	-1.168116	1.676764	0.647775
C	3.243800	-1.422600	0.500081
C	-4.432057	-0.027635	0.036231
C	3.244809	-0.916762	-0.790775
H	-0.538047	-1.898082	1.787304
H	-0.349623	-0.214151	2.139467
H	-2.674034	-1.412612	-1.105957
H	-1.130340	-2.148821	-0.838592
H	-3.565237	-2.635785	0.955851
H	-2.931620	-3.708414	-0.290552
H	-1.979461	-3.384525	1.145873
H	-3.470082	1.818165	-0.226932
H	1.986240	-1.816832	2.180645
H	0.183552	-0.072570	-1.295530
H	-0.130788	1.502673	0.870542
H	4.145518	-1.799614	0.960523
H	-4.346396	-0.665597	0.912348
H	-4.616097	-0.649390	-0.838710
H	-5.299588	0.612127	0.175503

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	1.735022
O2	N7	1.236660
O3	N7	1.245814
N4	C9	1.467091
N4	C10	1.353898
N4	C8	1.448791
N5	H26	1.012524
N5	C17	1.449344
N5	C10	1.332567
N6	C18	1.308292
N6	C14	1.332302
N7	C15	1.358798
C8	H19	1.091439
C8	C11	1.508878
C8	H20	1.090932
C9	C12	1.517009
C9	H21	1.085930
C9	H22	1.093398
C10	C15	1.414689
C11	C13	1.392545
C11	C14	1.385840
C12	H24	1.089975
C12	H23	1.088747
C12	H25	1.090023
C13	H27	1.083293
C13	C16	1.380383
C14	H28	1.083482
C15	H29	1.075166
C16	C18	1.386428
C16	H30	1.080390
C17	H32	1.089023
C17	H33	1.086877
C17	H31	1.087159

Solvation input


CPCM Dielectric	-0.05777683Eh
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	-1257.86078257	Eh
Nuclear Repulsion	1446.83548223	Eh
Electronic Energy	-2704.69626480	Eh
One Electron Energy	-4592.69152288	Eh
Two Electron Energy	1887.99525808	Eh
Potential Energy	-2511.72890041	Eh
Kinetic Energy	1253.86811785	Eh
Virial Ratio	2.00318428
Dispersion correction	-0.015684706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.78538	27.88318	-1.90220
y	-14.23524	8.74083	-5.49441
z	8.26029	-7.07429	1.18600
μ [Debye]			15.08327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86078257	Eh
Final Single Point Energy	-1257.87646727
CPCM Dielectric	-0.05777683	Eh
Nuclear Repulsion	1446.83548223	Eh
Dispersion correction	-0.015684706	Eh

Report data

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