Nitenpyram_CONF18_gas

Title:	Nitenpyram_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352707
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_CONF18_gas
Cl	4.775428	-0.904080	-0.892299
O	-1.706877	3.605068	-1.513982
O	-2.373629	3.441446	0.516687
N	-1.773021	-0.679594	0.207894
N	-2.337322	1.036595	1.660938
N	2.551119	-2.158811	-0.417681
N	-1.936582	2.946735	-0.522279
C	-0.813929	-1.364346	1.074441
C	-1.845223	-1.177142	-1.159406
C	-1.936671	0.677136	0.428868
C	0.609234	-1.202154	0.611620
C	-2.287301	-2.629522	-1.224814
C	1.278827	0.015772	0.719992
C	1.305497	-2.249915	0.028919
C	-1.670909	1.573241	-0.582873
C	2.573865	0.127881	0.256137
C	-3.099518	0.200899	2.556883
C	3.155186	-1.004589	-0.303480
H	-1.073572	-2.422746	1.121943
H	-0.913758	-0.985734	2.090476
H	-2.578695	-0.568529	-1.686537
H	-0.892604	-1.058085	-1.691023
H	-3.213341	-2.782599	-0.670930
H	-2.467348	-2.903719	-2.263636
H	-1.540097	-3.324170	-0.841943
H	-2.420572	2.039730	1.767573
H	0.795256	0.872908	1.172029
H	0.839718	-3.225170	-0.077436
H	-1.213079	1.260531	-1.504790
H	3.120365	1.057073	0.325197
H	-2.512737	-0.135213	3.414963
H	-3.478521	-0.676870	2.037361
H	-3.950277	0.764348	2.938104

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	1.726845
O2	N7	1.212288
O3	N7	1.230934
N4	C9	1.456803
N4	C10	1.384315
N4	C8	1.462753
N5	C17	1.442930
N5	H26	1.012216
N5	C10	1.344518
N6	C18	1.307734
N6	C14	1.326396
N7	C15	1.400264
C8	C11	1.505291
C8	H19	1.090817
C8	H20	1.088871
C9	C12	1.519579
C9	H21	1.089155
C9	H22	1.097394
C10	C15	1.377408
C11	C14	1.386407
C11	C13	1.394074
C12	H23	1.089849
C12	H24	1.089382
C12	H25	1.089697
C13	H27	1.082987
C13	C16	1.380164
C14	H28	1.085994
C15	H29	1.075791
C16	C18	1.390537
C16	H30	1.080199
C17	H33	1.089309
C17	H31	1.092513
C17	H32	1.088129

Total SCF energy

	Value	Units
Total Energy	-1257.83415465	Eh
Nuclear Repulsion	1459.47776746	Eh
Electronic Energy	-2717.31192211	Eh
One Electron Energy	-4618.26891761	Eh
Two Electron Energy	1900.95699551	Eh
Potential Energy	-2511.75198415	Eh
Kinetic Energy	1253.91782950	Eh
Virial Ratio	2.00312327
Dispersion correction	-0.016366017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.68674	25.71816	-0.96858
y	-10.02007	8.10610	-1.91397
z	6.91657	-5.57216	1.34441
μ [Debye]			6.43475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83415465	Eh
Final Single Point Energy	-1257.85052067
Nuclear Repulsion	1459.47776746	Eh
Dispersion correction	-0.016366017	Eh

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