Nitenpyram_CONF13_gas

Title:	Nitenpyram_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352711
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_CONF13_gas
Cl	4.972661	-1.052610	0.190568
O	-1.806562	4.015629	0.948770
O	-2.796964	3.325828	-0.823206
N	-1.677337	-0.542710	0.276761
N	-2.693820	0.715345	-1.383727
N	2.679207	-2.274120	0.162649
N	-2.124185	3.126847	0.187465
C	-0.907206	-1.419464	-0.600465
C	-1.424530	-0.693791	1.702938
C	-2.029359	0.698610	-0.214265
C	0.580884	-1.272847	-0.420279
C	-1.681753	-2.109878	2.188682
C	1.232629	-0.060428	-0.643606
C	1.366322	-2.340910	-0.016994
C	-1.681714	1.833061	0.488020
C	2.596817	0.026380	-0.456496
C	-3.549599	-0.347475	-1.857015
C	3.264169	-1.124735	-0.050453
H	-1.166607	-1.200785	-1.635193
H	-1.199895	-2.457158	-0.427681
H	-0.403557	-0.394164	1.970345
H	-2.100138	-0.017681	2.225176
H	-2.676096	-2.449991	1.899330
H	-0.949610	-2.827095	1.818863
H	-1.622859	-2.132699	3.276113
H	-2.897849	1.654594	-1.700822
H	0.680335	0.814890	-0.963207
H	0.915859	-3.311264	0.170124
H	-1.027539	1.786138	1.340742
H	3.131898	0.950194	-0.621186
H	-3.740217	-1.072873	-1.068351
H	-3.124690	-0.875882	-2.713332
H	-4.505074	0.072699	-2.168411

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	1.726916
O2	N7	1.212602
O3	N7	1.230317
N4	C9	1.456268
N4	C10	1.380544
N4	C8	1.459906
N5	C10	1.345150
N5	H26	1.012110
N5	C17	1.444280
N6	C18	1.307164
N6	C14	1.326800
N7	C15	1.399999
C8	C11	1.506113
C8	H19	1.088931
C8	H20	1.091939
C9	H21	1.097118
C9	C12	1.519017
C9	H22	1.089176
C10	C15	1.378782
C11	C14	1.385753
C11	C13	1.394491
C12	H23	1.090009
C12	H25	1.089264
C12	H24	1.089587
C13	C16	1.379694
C13	H27	1.083215
C14	H28	1.086056
C15	H29	1.075770
C16	C18	1.391149
C16	H30	1.080216
C17	H33	1.089241
C17	H32	1.092264
C17	H31	1.088360

Total SCF energy

	Value	Units
Total Energy	-1257.83441714	Eh
Nuclear Repulsion	1451.77961090	Eh
Electronic Energy	-2709.61402804	Eh
One Electron Energy	-4602.78963260	Eh
Two Electron Energy	1893.17560456	Eh
Potential Energy	-2511.75057881	Eh
Kinetic Energy	1253.91616167	Eh
Virial Ratio	2.00312481
Dispersion correction	-0.016247925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.24213	25.32429	-0.91784
y	-9.27904	7.21093	-2.06811
z	1.00956	-1.53021	-0.52065
μ [Debye]			5.90145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83441714	Eh
Final Single Point Energy	-1257.85066507
Nuclear Repulsion	1451.7796109	Eh
Dispersion correction	-0.016247925	Eh

Report data

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