Nitenpyram_CONF55_gas

Title:	Nitenpyram_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352687
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_CONF55_gas
Cl	4.733548	-1.557916	-0.820594
O	-2.479038	3.974740	1.213755
O	-2.351978	3.427140	-0.855374
N	-1.624399	-0.466391	0.445971
N	-2.017765	0.837904	-1.446288
N	2.547857	-2.244007	0.406462
N	-2.353287	3.139973	0.341853
C	-0.641962	-0.565865	1.510709
C	-2.119335	-1.715649	-0.106826
C	-1.947237	0.750608	-0.107271
C	0.744716	-0.765775	0.958165
C	-3.065058	-2.441647	0.841132
C	1.452825	0.293314	0.391717
C	1.354014	-2.010255	0.938809
C	-2.211149	1.808004	0.741033
C	2.695873	0.067455	-0.162029
C	-1.199576	0.085095	-2.371171
C	3.184954	-1.234909	-0.126680
H	-0.906803	-1.395676	2.168278
H	-0.668431	0.328838	2.129641
H	-2.656255	-1.503418	-1.028458
H	-1.281987	-2.367440	-0.380292
H	-2.584648	-2.731783	1.775673
H	-3.924751	-1.818353	1.083790
H	-3.430671	-3.355449	0.372323
H	-2.334224	1.748255	-1.755726
H	1.033160	1.292818	0.388648
H	0.858483	-2.870462	1.379403
H	-2.342368	1.649836	1.797610
H	3.273538	0.866683	-0.603233
H	-0.422371	-0.471749	-1.851635
H	-0.707251	0.773674	-3.057115
H	-1.786211	-0.617307	-2.966029

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	1.727424
O2	N7	1.213615
O3	N7	1.231186
N4	C10	1.375277
N4	C9	1.452994
N4	C8	1.452152
N5	C10	1.343712
N5	H26	1.012244
N5	C17	1.446224
N6	C18	1.307062
N6	C14	1.327891
N7	C15	1.397744
C8	C11	1.506036
C8	H19	1.091386
C8	H20	1.088242
C9	H22	1.095795
C9	H21	1.087534
C9	C12	1.523184
C10	C15	1.381070
C11	C14	1.385767
C11	C13	1.394257
C12	H23	1.090110
C12	H24	1.089243
C12	H25	1.090178
C13	C16	1.379426
C13	H27	1.084037
C14	H28	1.086108
C15	H29	1.076378
C16	H30	1.080335
C16	C18	1.391618
C17	H31	1.088136
C17	H32	1.089516
C17	H33	1.091497

Total SCF energy

	Value	Units
Total Energy	-1257.83027802	Eh
Nuclear Repulsion	1454.96992845	Eh
Electronic Energy	-2712.80020647	Eh
One Electron Energy	-4609.11691516	Eh
Two Electron Energy	1896.31670869	Eh
Potential Energy	-2511.74252263	Eh
Kinetic Energy	1253.91224461	Eh
Virial Ratio	2.00312465
Dispersion correction	-0.016592880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.36886	23.15184	-0.21701
y	-7.69076	5.73702	-1.95374
z	0.46555	-0.77484	-0.30928
μ [Debye]			5.05802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83027802	Eh
Final Single Point Energy	-1257.8468709
Nuclear Repulsion	1454.96992845	Eh
Dispersion correction	-0.016592880	Eh

Report data

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