Nitenpyram_CONF4_gas

Title:	Nitenpyram_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352694
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_CONF4_gas
Cl	4.931311	-0.975641	-0.894711
O	-2.016546	3.413668	-1.604798
O	-2.685014	3.270320	0.426503
N	-1.615072	-0.764085	0.322028
N	-2.392961	0.941597	1.683617
N	2.779048	-2.218373	-0.138081
N	-2.181377	2.780260	-0.584110
C	-0.609643	-1.316060	1.226348
C	-1.632388	-1.367997	-1.003678
C	-1.934763	0.572730	0.475654
C	0.796022	-1.170609	0.706973
C	-3.009662	-1.353503	-1.642998
C	1.399178	0.076719	0.550787
C	1.542896	-2.278717	0.339524
C	-1.759065	1.446341	-0.575839
C	2.682568	0.156601	0.049798
C	-3.042001	0.064148	2.627074
C	3.320598	-1.036191	-0.274787
H	-0.832369	-2.373600	1.389926
H	-0.690855	-0.829711	2.197450
H	-0.884452	-0.930405	-1.674809
H	-1.324651	-2.406502	-0.866763
H	-2.977335	-1.880512	-2.596234
H	-3.736222	-1.855183	-1.004253
H	-3.366871	-0.343855	-1.837480
H	-2.592067	1.932375	1.741270
H	0.871761	0.983656	0.820130
H	1.124978	-3.276338	0.438295
H	-1.278363	1.137858	-1.487433
H	3.178797	1.106905	-0.083340
H	-3.360536	-0.857965	2.143918
H	-3.924309	0.562216	3.026367
H	-2.398912	-0.196151	3.471330

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	1.726954
O2	N7	1.212509
O3	N7	1.230913
N4	C8	1.460602
N4	C9	1.456882
N4	C10	1.383068
N5	C10	1.343571
N5	H26	1.012229
N5	C17	1.442664
N6	C18	1.307486
N6	C14	1.326582
N7	C15	1.399198
C8	C11	1.505590
C8	H19	1.093049
C8	H20	1.089114
C9	C12	1.518494
C9	H22	1.091760
C9	H21	1.096044
C10	C15	1.378297
C11	C14	1.385909
C11	C13	1.394281
C12	H23	1.089698
C12	H25	1.088490
C12	H24	1.089756
C13	C16	1.380022
C13	H27	1.083166
C14	H28	1.086121
C15	H29	1.075751
C16	H30	1.080299
C16	C18	1.391111
C17	H32	1.089024
C17	H33	1.092743
C17	H31	1.088667

Total SCF energy

	Value	Units
Total Energy	-1257.83378025	Eh
Nuclear Repulsion	1454.01328843	Eh
Electronic Energy	-2711.84706868	Eh
One Electron Energy	-4607.34898061	Eh
Two Electron Energy	1895.50191193	Eh
Potential Energy	-2511.74811309	Eh
Kinetic Energy	1253.91433284	Eh
Virial Ratio	2.00312577
Dispersion correction	-0.016284184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.64426	26.89829	-0.74596
y	-7.19034	5.37618	-1.81416
z	6.38078	-5.00831	1.37247
μ [Debye]			6.08510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83378025	Eh
Final Single Point Energy	-1257.85006443
Nuclear Repulsion	1454.01328843	Eh
Dispersion correction	-0.016284184	Eh

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