Nitenpyram_CONF50_gas

Title:	Nitenpyram_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352689
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_CONF50_gas
Cl	4.755034	-1.692707	-0.837095
O	-2.605390	3.987275	1.233437
O	-2.521278	3.443290	-0.839111
N	-1.564972	-0.410582	0.430327
N	-2.081971	0.872641	-1.442085
N	2.581484	-2.264943	0.467015
N	-2.469092	3.158311	0.357538
C	-0.575340	-0.473513	1.489743
C	-2.048954	-1.678832	-0.088355
C	-1.964822	0.790641	-0.105546
C	0.799724	-0.732145	0.932125
C	-2.971223	-2.399536	0.886505
C	1.508956	0.275021	0.279300
C	1.397287	-1.980547	0.996876
C	-2.251773	1.834660	0.751328
C	2.742675	-0.002413	-0.271357
C	-1.260218	0.154853	-2.390830
C	3.220391	-1.303857	-0.146422
H	-0.845588	-1.256590	2.201113
H	-0.574635	0.458971	2.050653
H	-2.599395	-1.495780	-1.008343
H	-1.203381	-2.321682	-0.356292
H	-3.331544	-3.326265	0.439423
H	-2.473409	-2.666764	1.818740
H	-3.835862	-1.783480	1.130412
H	-2.451342	1.765539	-1.743237
H	1.097692	1.275495	0.207357
H	0.899649	-2.800970	1.505494
H	-2.340767	1.672178	1.811492
H	3.321859	0.756121	-0.777481
H	-0.815672	0.862679	-3.089891
H	-1.833970	-0.571291	-2.969649
H	-0.447620	-0.370555	-1.892838

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	1.727241
O2	N7	1.213655
O3	N7	1.231221
N4	C10	1.374764
N4	C9	1.453178
N4	C8	1.451101
N5	C17	1.445896
N5	C10	1.344167
N5	H26	1.012124
N6	C18	1.306979
N6	C14	1.328140
N7	C15	1.397981
C8	H20	1.088185
C8	C11	1.506197
C8	H19	1.091921
C9	H21	1.087599
C9	C12	1.523268
C9	H22	1.095463
C10	C15	1.380779
C11	C14	1.385562
C11	C13	1.394121
C12	H23	1.090202
C12	H24	1.090088
C12	H25	1.089319
C13	C16	1.379223
C13	H27	1.084095
C14	H28	1.086016
C15	H29	1.076229
C16	H30	1.080273
C16	C18	1.391969
C17	H33	1.088285
C17	H31	1.089644
C17	H32	1.091562

Total SCF energy

	Value	Units
Total Energy	-1257.83047978	Eh
Nuclear Repulsion	1450.73406048	Eh
Electronic Energy	-2708.56454027	Eh
One Electron Energy	-4600.63489213	Eh
Two Electron Energy	1892.07035187	Eh
Potential Energy	-2511.74143096	Eh
Kinetic Energy	1253.91095118	Eh
Virial Ratio	2.00312584
Dispersion correction	-0.016469422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.95746	22.84736	-0.11010
y	-6.88855	4.98746	-1.90109
z	0.43286	-0.80001	-0.36715
μ [Debye]			4.92943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83047978	Eh
Final Single Point Energy	-1257.8469492
Nuclear Repulsion	1450.73406048	Eh
Dispersion correction	-0.016469422	Eh

Report data

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