Nitenpyram_CONF68_gas

Title:	Nitenpyram_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352685
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_CONF68_gas
Cl	4.609847	-0.460877	1.225175
O	-2.315152	3.239074	-1.928308
O	-1.684851	3.079294	0.117446
N	-1.734548	-1.085104	-0.377816
N	-1.305210	0.637954	1.139313
N	2.440895	-1.826334	0.793467
N	-2.007622	2.578532	-0.958738
C	-0.668560	-1.508138	-1.281582
C	-3.050903	-1.583062	-0.763357
C	-1.686424	0.301763	-0.087483
C	0.686491	-1.201557	-0.714038
C	-4.111441	-1.282449	0.277998
C	1.394208	-0.053228	-1.050285
C	1.270049	-2.050537	0.216532
C	-2.020601	1.184910	-1.085891
C	2.618424	0.196017	-0.458207
C	-0.916301	-0.253023	2.202022
C	3.085137	-0.734687	0.460274
H	-0.766088	-1.059879	-2.280534
H	-0.771937	-2.587975	-1.413036
H	-3.372685	-1.201571	-1.743052
H	-2.951973	-2.665702	-0.872405
H	-4.290069	-0.212650	0.383910
H	-5.055454	-1.741458	-0.013787
H	-3.830219	-1.683234	1.251723
H	-1.254532	1.637283	1.296512
H	0.988156	0.648591	-1.768465
H	0.762786	-2.962739	0.515524
H	-2.325878	0.830270	-2.056489
H	3.192257	1.079451	-0.696903
H	0.163998	-0.237282	2.357276
H	-1.216014	-1.268765	1.968978
H	-1.400476	0.054508	3.128517

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	1.727653
O2	N7	1.212830
O3	N7	1.230088
N4	C9	1.459245
N4	C10	1.417748
N4	C8	1.460165
N5	H26	1.012886
N5	C10	1.327922
N5	C17	1.440292
N6	C18	1.310633
N6	C14	1.324387
N7	C15	1.399471
C8	C11	1.500754
C8	H19	1.099251
C8	H20	1.092710
C9	H22	1.092606
C9	H21	1.099491
C9	C12	1.516420
C10	C15	1.374206
C11	C14	1.388261
C11	C13	1.390174
C12	H24	1.089490
C12	H25	1.089888
C12	H23	1.089768
C13	C16	1.382528
C13	H27	1.083148
C14	H28	1.085737
C15	H29	1.077508
C16	C18	1.388394
C16	H30	1.080146
C17	H31	1.091512
C17	H32	1.084375
C17	H33	1.089676

Total SCF energy

	Value	Units
Total Energy	-1257.82990841	Eh
Nuclear Repulsion	1484.66311965	Eh
Electronic Energy	-2742.49302806	Eh
One Electron Energy	-4668.77484021	Eh
Two Electron Energy	1926.28181215	Eh
Potential Energy	-2511.75316391	Eh
Kinetic Energy	1253.92325550	Eh
Virial Ratio	2.00311554
Dispersion correction	-0.017780113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.01088	26.38368	-0.62720
y	-9.65575	7.76717	-1.88858
z	-1.39846	1.46518	0.06672
μ [Debye]			5.06104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.82990841	Eh
Final Single Point Energy	-1257.84768852
Nuclear Repulsion	1484.66311965	Eh
Dispersion correction	-0.017780113	Eh

Report data

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