Nitenpyram_CONF1_gas

Title:	Nitenpyram_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352712
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_CONF1_gas
Cl	4.747601	-0.153264	0.573956
O	-1.128416	3.101771	-1.637232
O	-1.797454	3.003897	0.398440
N	-1.760644	-1.159273	0.033910
N	-2.307451	0.605007	1.436667
N	2.380920	-1.147058	0.990822
N	-1.485003	2.469532	-0.664844
C	-0.799637	-1.636220	-0.943393
C	-3.004321	-1.926815	0.091460
C	-1.871682	0.212312	0.232701
C	0.604494	-1.213223	-0.613410
C	-3.886328	-1.771861	-1.139594
C	1.427744	-0.584052	-1.537578
C	1.144259	-1.465614	0.640703
C	-1.547736	1.077692	-0.787107
C	2.721603	-0.245857	-1.189128
C	-2.290990	-0.185017	2.640817
C	3.136897	-0.557922	0.097456
H	-1.042266	-1.354897	-1.976610
H	-0.856780	-2.728121	-0.918846
H	-2.735437	-2.975450	0.236713
H	-3.566413	-1.634064	0.977223
H	-3.398066	-2.135754	-2.044128
H	-4.807331	-2.341772	-1.016057
H	-4.159592	-0.728842	-1.300902
H	-2.391302	1.610273	1.520863
H	1.059034	-0.345917	-2.528084
H	0.546632	-1.952044	1.404646
H	-1.316163	0.722353	-1.774824
H	3.383015	0.250837	-1.883495
H	-3.284382	-0.548818	2.914545
H	-1.922688	0.425505	3.463647
H	-1.630314	-1.042382	2.532302

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	1.727764
O2	N7	1.213433
O3	N7	1.230343
N4	C9	1.462589
N4	C10	1.390357
N4	C8	1.451253
N5	H26	1.012265
N5	C10	1.339268
N5	C17	1.440273
N6	C18	1.310223
N6	C14	1.324157
N7	C15	1.398607
C8	C11	1.503130
C8	H19	1.097975
C8	H20	1.093671
C9	H21	1.092260
C9	H22	1.089140
C9	C12	1.522314
C10	C15	1.376166
C11	C14	1.388469
C11	C13	1.388410
C12	H25	1.090221
C12	H23	1.090413
C12	H24	1.090095
C13	C16	1.381978
C13	H27	1.083401
C14	H28	1.085072
C15	H29	1.074931
C16	C18	1.387498
C16	H30	1.079961
C17	H32	1.088776
C17	H31	1.092752
C17	H33	1.087816

Total SCF energy

	Value	Units
Total Energy	-1257.83272427	Eh
Nuclear Repulsion	1472.97947848	Eh
Electronic Energy	-2730.81220275	Eh
One Electron Energy	-4645.63619302	Eh
Two Electron Energy	1914.82399027	Eh
Potential Energy	-2511.74908327	Eh
Kinetic Energy	1253.91635900	Eh
Virial Ratio	2.00312331
Dispersion correction	-0.016427149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.86010	29.41666	-1.44344
y	-13.02047	10.55068	-2.46979
z	-0.92016	0.89205	-0.02810
μ [Debye]			7.27156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83272427	Eh
Final Single Point Energy	-1257.84915142
Nuclear Repulsion	1472.97947848	Eh
Dispersion correction	-0.016427149	Eh

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