Nitenpyram_CONF14_water

Title:	Nitenpyram_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352637
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_CONF14_water
Cl	5.230836	-1.578265	-0.064752
O	-4.487034	3.183094	-0.794331
O	-3.399722	3.188588	1.056118
N	-1.297536	-0.102982	-0.415430
N	-1.659474	1.221191	1.475936
N	2.928760	-0.436279	-0.475415
N	-3.635896	2.673491	-0.054704
C	-0.697224	-1.217250	0.293942
C	-1.395870	-0.294384	-1.862757
C	-1.957664	0.890691	0.218037
C	0.804044	-1.307789	0.205696
C	-2.517342	-1.218014	-2.307953
C	1.447488	-2.417196	0.748062
C	1.601562	-0.348023	-0.395182
C	-2.991187	1.557513	-0.482978
C	2.822422	-2.519494	0.680795
C	-0.379465	1.089021	2.144865
C	3.501564	-1.488153	0.050295
H	-1.115750	-2.139644	-0.119072
H	-1.011712	-1.217795	1.335866
H	-1.474583	0.679270	-2.343842
H	-0.442815	-0.709877	-2.193668
H	-3.502680	-0.849948	-2.023782
H	-2.494609	-1.307414	-3.393918
H	-2.402186	-2.220965	-1.896514
H	-2.257174	1.960559	1.825462
H	0.873265	-3.201726	1.226010
H	1.168660	0.541453	-0.836418
H	-3.343197	1.195329	-1.431166
H	3.344398	-3.367898	1.098883
H	0.449966	1.127794	1.443743
H	-0.299847	0.181705	2.740766
H	-0.276985	1.934834	2.819629

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	1.735436
O2	N7	1.237408
O3	N7	1.247008
N4	C10	1.350717
N4	C9	1.463236
N4	C8	1.450923
N5	C10	1.334338
N5	H26	1.012955
N5	C17	1.450296
N6	C14	1.332547
N6	C18	1.308019
N7	C15	1.358115
C8	H20	1.088351
C8	C11	1.506582
C8	H19	1.093872
C9	H21	1.088871
C9	C12	1.519537
C9	H22	1.091078
C10	C15	1.415713
C11	C13	1.392467
C11	C14	1.385005
C12	H25	1.090162
C12	H24	1.089876
C12	H23	1.089549
C13	C16	1.380374
C13	H27	1.083353
C14	H28	1.083172
C15	H29	1.074313
C16	H30	1.080299
C16	C18	1.386517
C17	H31	1.086753
C17	H32	1.088421
C17	H33	1.086834

Solvation input


CPCM Dielectric	-0.05728879Eh
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	-1257.86020015	Eh
Nuclear Repulsion	1435.03426746	Eh
Electronic Energy	-2692.89446762	Eh
One Electron Energy	-4568.39854734	Eh
Two Electron Energy	1875.50407972	Eh
Potential Energy	-2511.72580088	Eh
Kinetic Energy	1253.86560073	Eh
Virial Ratio	2.00318583
Dispersion correction	-0.015796558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.05429	20.78712	1.73283
y	-4.61996	0.03526	-4.58469
z	-1.50214	2.30343	0.80129
μ [Debye]			12.62334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.86020015	Eh
Final Single Point Energy	-1257.87599671
CPCM Dielectric	-0.05728879	Eh
Nuclear Repulsion	1435.03426746	Eh
Dispersion correction	-0.015796558	Eh

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