Nitenpyram_CONF43_gas

Title:	Nitenpyram_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352692
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_CONF43_gas
Cl	4.801019	-0.592510	0.109387
O	-1.452509	3.331296	2.080494
O	-2.309180	3.381664	0.115980
N	-1.809338	-0.762847	-0.022127
N	-2.448274	1.097101	-1.252253
N	2.457889	0.120113	-0.760365
N	-1.784634	2.781193	1.052815
C	-0.973591	-1.388516	-1.047573
C	-1.746913	-1.377933	1.296082
C	-1.940629	0.614330	-0.103602
C	0.498666	-1.259002	-0.760089
C	-2.245598	-2.813804	1.291717
C	1.240140	-2.290751	-0.195264
C	1.173341	-0.071168	-1.020551
C	-1.542463	1.404205	0.950269
C	2.581018	-2.105752	0.084609
C	-3.339164	0.376382	-2.129304
C	3.128677	-0.867434	-0.222317
H	-1.197339	-0.942042	-2.014780
H	-1.250880	-2.439814	-1.132633
H	-0.736029	-1.337366	1.722056
H	-2.387326	-0.794661	1.956241
H	-1.586159	-3.498718	0.758652
H	-2.312432	-3.175138	2.317312
H	-3.237638	-2.881551	0.845765
H	-2.498953	2.107918	-1.259822
H	0.774983	-3.245321	0.021859
H	0.652929	0.768821	-1.469515
H	-0.996559	0.998093	1.783379
H	3.183231	-2.888944	0.521314
H	-2.861454	0.096674	-3.071182
H	-4.196075	1.004985	-2.368326
H	-3.705689	-0.529112	-1.649873

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	1.726945
O2	N7	1.212041
O3	N7	1.230193
N4	C9	1.455989
N4	C10	1.385818
N4	C8	1.463378
N5	C10	1.345426
N5	C17	1.443031
N5	H26	1.012115
N6	C18	1.309466
N6	C14	1.324518
N7	C15	1.401877
C8	H19	1.088527
C8	C11	1.505643
C8	H20	1.090574
C9	C12	1.520010
C9	H22	1.089103
C9	H21	1.097719
C10	C15	1.375893
C11	C13	1.390438
C11	C14	1.390675
C12	H24	1.089438
C12	H25	1.089773
C12	H23	1.090012
C13	H27	1.083844
C13	C16	1.382211
C14	H28	1.085347
C15	H29	1.075644
C16	H30	1.080167
C16	C18	1.388368
C17	H31	1.092510
C17	H32	1.089298
C17	H33	1.088170

Total SCF energy

	Value	Units
Total Energy	-1257.83248229	Eh
Nuclear Repulsion	1462.04870025	Eh
Electronic Energy	-2719.88118254	Eh
One Electron Energy	-4623.55864806	Eh
Two Electron Energy	1903.67746552	Eh
Potential Energy	-2511.74285045	Eh
Kinetic Energy	1253.91036817	Eh
Virial Ratio	2.00312791
Dispersion correction	-0.016328923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.45741	26.33814	-1.11927
y	-14.68341	11.49870	-3.18471
z	-2.96708	1.99870	-0.96839
μ [Debye]			8.92636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83248229	Eh
Final Single Point Energy	-1257.84881121
Nuclear Repulsion	1462.04870025	Eh
Dispersion correction	-0.016328923	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License