Nitenpyram_CONF37_gas

Title:	Nitenpyram_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352696
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_CONF37_gas
Cl	4.588856	-0.218774	-1.218155
O	-0.474182	3.135542	1.966254
O	-1.838704	3.221105	0.315073
N	-1.876634	-0.954089	0.350061
N	-2.804109	0.932975	-0.627792
N	2.865154	-0.549015	0.698638
N	-1.192552	2.593363	1.154067
C	-0.742859	-1.548110	1.030751
C	-3.107384	-1.742239	0.439625
C	-1.986763	0.423553	0.311736
C	0.575775	-1.185125	0.409461
C	-3.130372	-2.926725	-0.510209
C	0.771592	-1.234121	-0.966991
C	1.665519	-0.830478	1.188159
C	-1.280866	1.197123	1.204660
C	2.011524	-0.934044	-1.492511
C	-3.117839	0.292680	-1.881712
C	3.022044	-0.599311	-0.597916
H	-0.869238	-2.630836	0.963269
H	-0.731879	-1.326586	2.106575
H	-3.232978	-2.090959	1.471893
H	-3.957414	-1.090605	0.246511
H	-2.311886	-3.622302	-0.322587
H	-4.058312	-3.485365	-0.388801
H	-3.063174	-2.607015	-1.549201
H	-2.842051	1.944459	-0.594091
H	-0.046368	-1.499437	-1.625252
H	1.570956	-0.765816	2.267968
H	-0.730340	0.768102	2.021435
H	2.197206	-0.957500	-2.556364
H	-3.246267	1.063222	-2.638765
H	-4.042395	-0.287712	-1.845962
H	-2.314786	-0.368516	-2.208034

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	1.727543
O2	N7	1.212296
O3	N7	1.231050
N4	C9	1.464223
N4	C10	1.382568
N4	C8	1.449705
N5	C10	1.345466
N5	H26	1.012756
N5	C17	1.442470
N6	C14	1.325887
N6	C18	1.306980
N7	C15	1.399945
C8	C11	1.502183
C8	H20	1.098449
C8	H19	1.092163
C9	H22	1.088334
C9	H21	1.096794
C9	C12	1.518460
C10	C15	1.376232
C11	C14	1.385528
C11	C13	1.391174
C12	H25	1.089144
C12	H24	1.089904
C12	H23	1.090389
C13	C16	1.379728
C13	H27	1.082940
C14	H28	1.085869
C15	H29	1.074365
C16	H30	1.080190
C16	C18	1.390502
C17	H33	1.090211
C17	H31	1.087823
C17	H32	1.092216

Total SCF energy

	Value	Units
Total Energy	-1257.83229181	Eh
Nuclear Repulsion	1468.85419446	Eh
Electronic Energy	-2726.68648627	Eh
One Electron Energy	-4637.21360484	Eh
Two Electron Energy	1910.52711857	Eh
Potential Energy	-2511.74815853	Eh
Kinetic Energy	1253.91586672	Eh
Virial Ratio	2.00312336
Dispersion correction	-0.016433907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.78841	29.71036	-2.07805
y	-15.32320	12.50500	-2.81821
z	-2.70033	1.56160	-1.13873
μ [Debye]			9.35896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83229181	Eh
Final Single Point Energy	-1257.84872572
Nuclear Repulsion	1468.85419446	Eh
Dispersion correction	-0.016433907	Eh

Report data

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