Nitenpyram_CONF22_gas

Title:	Nitenpyram_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352705
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_CONF22_gas
Cl	4.616277	-0.564981	0.747528
O	-0.856217	3.439400	-1.462492
O	-1.742289	3.197264	0.475676
N	-1.891198	-0.903172	-0.302370
N	-2.489937	0.745044	1.212206
N	2.171576	-1.440288	0.854856
N	-1.355243	2.745609	-0.600961
C	-0.911037	-1.337733	-1.279302
C	-3.138740	-1.668059	-0.300223
C	-1.956609	0.441760	0.018221
C	0.498229	-1.084490	-0.821479
C	-3.010042	-3.027547	0.364480
C	1.414328	-0.360808	-1.572187
C	0.941918	-1.597420	0.390202
C	-1.490337	1.380463	-0.873984
C	2.703078	-0.187092	-1.102301
C	-2.527795	-0.142638	2.348615
C	3.016677	-0.755757	0.123729
H	-1.077425	-0.907815	-2.275837
H	-1.048367	-2.413310	-1.406538
H	-3.906414	-1.080816	0.201034
H	-3.487987	-1.789506	-1.333130
H	-2.273128	-3.661930	-0.129214
H	-2.720366	-2.934584	1.410314
H	-3.962941	-3.554913	0.323516
H	-2.523223	1.741702	1.384532
H	1.125391	0.076402	-2.520228
H	0.265707	-2.165031	1.021811
H	-1.196016	1.115079	-1.872628
H	3.436564	0.377358	-1.658851
H	-1.700909	-0.851817	2.328178
H	-3.461259	-0.705794	2.417509
H	-2.437700	0.453552	3.253910

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	1.727496
O2	N7	1.213511
O3	N7	1.230018
N4	C9	1.463358
N4	C10	1.384160
N4	C8	1.450502
N5	H26	1.011994
N5	C10	1.342393
N5	C17	1.442511
N6	C18	1.310468
N6	C14	1.323878
N7	C15	1.398719
C8	C11	1.503251
C8	H19	1.097997
C8	H20	1.091748
C9	H21	1.088777
C9	H22	1.097096
C9	C12	1.518750
C10	C15	1.376446
C11	C14	1.388570
C11	C13	1.387990
C12	H24	1.089185
C12	H25	1.089867
C12	H23	1.090513
C13	C16	1.382695
C13	H27	1.083245
C14	H28	1.085529
C15	H29	1.074404
C16	H30	1.079978
C16	C18	1.387398
C17	H31	1.089538
C17	H33	1.087713
C17	H32	1.092358

Total SCF energy

	Value	Units
Total Energy	-1257.83268387	Eh
Nuclear Repulsion	1471.38658153	Eh
Electronic Energy	-2729.21926540	Eh
One Electron Energy	-4642.35096598	Eh
Two Electron Energy	1913.13170058	Eh
Potential Energy	-2511.74860735	Eh
Kinetic Energy	1253.91592348	Eh
Virial Ratio	2.00312362
Dispersion correction	-0.016584543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.36758	27.82849	-1.53909
y	-13.75201	11.37540	-2.37661
z	0.26572	-0.54740	-0.28168
μ [Debye]			7.23249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83268387	Eh
Final Single Point Energy	-1257.84926841
Nuclear Repulsion	1471.38658153	Eh
Dispersion correction	-0.016584543	Eh

Report data

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