Nitenpyram_CONF23_gas

Title:	Nitenpyram_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352704
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_CONF23_gas
Cl	4.817520	-0.424351	-0.126715
O	-2.638226	3.472104	-1.368921
O	-1.766846	3.257826	0.578355
N	-1.919862	-0.865163	-0.020566
N	-1.180609	0.800238	1.417537
N	2.755220	-1.504347	1.028226
N	-2.185922	2.782863	-0.477648
C	-0.926900	-1.843615	0.391587
C	-2.923689	-1.325079	-0.967001
C	-1.750858	0.467664	0.248288
C	0.503112	-1.411258	0.214176
C	-2.417889	-1.570879	-2.382444
C	0.937209	-0.664675	-0.878000
C	1.465916	-1.795058	1.134508
C	-2.139616	1.403759	-0.694097
C	2.274386	-0.345954	-0.997528
C	-1.319577	0.065563	2.651087
C	3.136434	-0.801854	-0.006736
H	-1.095616	-2.732203	-0.221402
H	-1.079407	-2.176815	1.422882
H	-3.346271	-2.252147	-0.570020
H	-3.740023	-0.603969	-0.974566
H	-3.223418	-1.963242	-3.002984
H	-2.054088	-0.659015	-2.855102
H	-1.607698	-2.301531	-2.404598
H	-1.036793	1.799630	1.496795
H	0.236885	-0.319525	-1.627804
H	1.186141	-2.373669	2.010381
H	-2.444555	1.116892	-1.684145
H	2.642002	0.239418	-1.827591
H	-2.223333	-0.543828	2.658683
H	-1.397355	0.778949	3.468930
H	-0.459365	-0.574823	2.858885

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	1.727123
O2	N7	1.214084
O3	N7	1.231404
N4	C9	1.454280
N4	C10	1.370136
N4	C8	1.453689
N5	C17	1.442465
N5	H26	1.012793
N5	C10	1.342733
N6	C14	1.325939
N6	C18	1.307657
N7	C15	1.396754
C8	C11	1.504441
C8	H19	1.092616
C8	H20	1.094463
C9	H22	1.089247
C9	H21	1.093446
C9	C12	1.523066
C10	C15	1.384014
C11	C13	1.392363
C11	C14	1.386111
C12	H24	1.089611
C12	H23	1.089906
C12	H25	1.091216
C13	C16	1.379823
C13	H27	1.082492
C14	H28	1.086379
C15	H29	1.074930
C16	H30	1.080188
C16	C18	1.390194
C17	H33	1.092355
C17	H31	1.090041
C17	H32	1.088042

Total SCF energy

	Value	Units
Total Energy	-1257.83157497	Eh
Nuclear Repulsion	1475.66065062	Eh
Electronic Energy	-2733.49222559	Eh
One Electron Energy	-4650.61192087	Eh
Two Electron Energy	1917.11969528	Eh
Potential Energy	-2511.74635997	Eh
Kinetic Energy	1253.91478500	Eh
Virial Ratio	2.00312365
Dispersion correction	-0.016943269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.30855	24.41203	-0.89653
y	-11.25569	8.61075	-2.64494
z	-0.69491	0.85640	0.16149
μ [Debye]			7.11048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83157497	Eh
Final Single Point Energy	-1257.84851824
Nuclear Repulsion	1475.66065062	Eh
Dispersion correction	-0.016943269	Eh

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