Nitenpyram_CONF7_gas

Title:	Nitenpyram_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352684
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_CONF7_gas
Cl	4.886238	-1.168088	-0.795146
O	-2.676908	3.430446	-1.634469
O	-2.698094	3.412915	0.507316
N	-1.725055	-0.639306	0.287724
N	-2.020142	1.147433	1.744437
N	2.714433	-2.338823	0.022851
N	-2.512205	2.860982	-0.576839
C	-0.745966	-1.333223	1.106598
C	-2.135047	-1.304134	-0.939945
C	-1.950097	0.701730	0.471013
C	0.675457	-1.225287	0.613019
C	-1.094418	-1.426505	-2.047829
C	1.272561	0.000695	0.328038
C	1.455911	-2.357826	0.441074
C	-2.076283	1.530396	-0.624952
C	2.579684	0.036095	-0.114135
C	-2.638684	0.408408	2.824622
C	3.248487	-1.175765	-0.245909
H	-1.033655	-2.386880	1.154428
H	-0.787195	-0.967831	2.131143
H	-2.472462	-2.306705	-0.660691
H	-3.016338	-0.783091	-1.313253
H	-0.282413	-2.100717	-1.783457
H	-1.571703	-1.826770	-2.942647
H	-0.649600	-0.467510	-2.310828
H	-2.146263	2.151871	1.775704
H	0.726230	0.927884	0.446230
H	1.044216	-3.341825	0.645915
H	-1.850753	1.190490	-1.619611
H	3.070170	0.969708	-0.348133
H	-3.128588	-0.492016	2.457239
H	-3.398072	1.030730	3.296749
H	-1.920771	0.121184	3.595819

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	1.727411
O2	N7	1.212435
O3	N7	1.230681
N4	C10	1.372085
N4	C9	1.455081
N4	C8	1.452822
N5	H26	1.012808
N5	C10	1.350987
N5	C17	1.447602
N6	C18	1.307727
N6	C14	1.326329
N7	C15	1.401000
C8	C11	1.508547
C8	H19	1.093273
C8	H20	1.088533
C9	H22	1.089733
C9	H21	1.094066
C9	C12	1.524890
C10	C15	1.379764
C11	C14	1.386116
C11	C13	1.393119
C12	H24	1.090281
C12	H23	1.088029
C12	H25	1.089359
C13	C16	1.380341
C13	H27	1.082648
C14	H28	1.086143
C15	H29	1.075056
C16	C18	1.390420
C16	H30	1.080261
C17	H32	1.089430
C17	H33	1.092081
C17	H31	1.088917

Total SCF energy

	Value	Units
Total Energy	-1257.83168524	Eh
Nuclear Repulsion	1457.89719817	Eh
Electronic Energy	-2715.72888340	Eh
One Electron Energy	-4615.03730274	Eh
Two Electron Energy	1899.30841933	Eh
Potential Energy	-2511.74434657	Eh
Kinetic Energy	1253.91266133	Eh
Virial Ratio	2.00312544
Dispersion correction	-0.016681752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.14591	22.57219	-0.57373
y	-6.11111	4.29112	-1.81999
z	5.26579	-4.06360	1.20218
μ [Debye]			5.73274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83168524	Eh
Final Single Point Energy	-1257.84836699
Nuclear Repulsion	1457.89719817	Eh
Dispersion correction	-0.016681752	Eh

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