Nitenpyram_CONF42_gas

Title:	Nitenpyram_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352693
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_CONF42_gas
Cl	4.804291	-0.571305	-0.812477
O	-1.711024	3.838034	-0.833294
O	-2.396659	3.267717	1.116024
N	-1.763859	-0.703512	-0.010663
N	-2.362116	0.679084	1.752105
N	2.551314	-0.010395	0.355285
N	-1.937807	2.994772	0.007373
C	-0.849578	-1.572490	0.728318
C	-1.798702	-0.912450	-1.450927
C	-1.933100	0.579502	0.480916
C	0.590919	-1.387414	0.326943
C	-2.254006	-2.314615	-1.819620
C	1.273794	-2.321096	-0.443670
C	1.294135	-0.245855	0.698602
C	-1.650452	1.662762	-0.320301
C	2.587389	-2.090561	-0.808141
C	-3.158693	-0.312062	2.434460
C	3.167116	-0.905650	-0.375887
H	-1.148579	-2.611151	0.579710
H	-0.957017	-1.378254	1.793960
H	-2.509342	-0.198750	-1.865472
H	-0.828871	-0.702351	-1.919529
H	-1.526724	-3.084935	-1.563874
H	-3.196633	-2.559933	-1.330622
H	-2.408697	-2.372322	-2.896457
H	-2.443064	1.639687	2.060776
H	0.783570	-3.235104	-0.758089
H	0.824327	0.515683	1.312565
H	-1.164592	1.545940	-1.272908
H	3.143863	-2.799009	-1.404138
H	-3.548302	-1.047289	1.732720
H	-4.003513	0.177252	2.917576
H	-2.596339	-0.840576	3.207862

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	1.727061
O2	N7	1.212123
O3	N7	1.230509
N4	C9	1.455757
N4	C10	1.384347
N4	C8	1.461891
N5	H26	1.012220
N5	C10	1.345323
N5	C17	1.443092
N6	C18	1.309697
N6	C14	1.324314
N7	C15	1.401497
C8	H20	1.088514
C8	C11	1.506780
C8	H19	1.091010
C9	H21	1.089139
C9	C12	1.519639
C9	H22	1.097407
C10	C15	1.376696
C11	C13	1.389937
C11	C14	1.391330
C12	H25	1.089421
C12	H24	1.089883
C12	H23	1.089834
C13	C16	1.382576
C13	H27	1.083785
C14	H28	1.085178
C15	H29	1.075717
C16	H30	1.080173
C16	C18	1.388143
C17	H33	1.092575
C17	H31	1.088482
C17	H32	1.089289

Total SCF energy

	Value	Units
Total Energy	-1257.83252391	Eh
Nuclear Repulsion	1458.30634415	Eh
Electronic Energy	-2716.13886806	Eh
One Electron Energy	-4616.04725958	Eh
Two Electron Energy	1899.90839152	Eh
Potential Energy	-2511.74114513	Eh
Kinetic Energy	1253.90862122	Eh
Virial Ratio	2.00312934
Dispersion correction	-0.016292978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.81444	25.84298	-0.97146
y	-15.00816	11.60809	-3.40008
z	1.70179	-1.50231	0.19948
μ [Debye]			9.00243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83252391	Eh
Final Single Point Energy	-1257.84881689
Nuclear Repulsion	1458.30634415	Eh
Dispersion correction	-0.016292978	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License