Nitenpyram_CONF53_gas

Title:	Nitenpyram_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352688
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_CONF53_gas
Cl	4.850586	-2.912289	0.316491
O	-3.600710	3.336635	1.850191
O	-3.762910	3.128363	-0.277044
N	-1.146933	-0.115103	0.004807
N	-2.494591	1.096770	-1.440140
N	2.567473	-2.495657	1.488109
N	-3.340470	2.757314	0.817279
C	-0.290203	-0.063413	1.177396
C	-1.558463	-1.461406	-0.398851
C	-2.077327	0.895092	-0.180758
C	1.013513	-0.764270	0.918935
C	-2.554752	-2.109889	0.551783
C	1.873162	-0.338669	-0.090970
C	1.420212	-1.852859	1.672380
C	-2.528407	1.619074	0.901446
C	3.069666	-0.993187	-0.293434
C	-1.760282	0.753305	-2.631984
C	3.358448	-2.070601	0.538905
H	-0.762519	-0.489821	2.072005
H	-0.092718	0.985202	1.404592
H	-1.986303	-1.421654	-1.398623
H	-0.659619	-2.073722	-0.481820
H	-3.462284	-1.513404	0.647091
H	-2.839924	-3.092534	0.176155
H	-2.140622	-2.255774	1.549740
H	-3.196285	1.822658	-1.510049
H	1.603220	0.503882	-0.715943
H	0.789332	-2.233626	2.469749
H	-2.288744	1.334278	1.910893
H	3.762373	-0.685676	-1.063170
H	-1.751901	1.608159	-3.307195
H	-2.204747	-0.088974	-3.167120
H	-0.729790	0.498608	-2.392478

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	1.727537
O2	N7	1.212537
O3	N7	1.230315
N4	C9	1.464523
N4	C8	1.453142
N4	C10	1.385843
N5	H26	1.012015
N5	C10	1.341949
N5	C17	1.441413
N6	C14	1.327913
N6	C18	1.306638
N7	C15	1.400757
C8	H20	1.090968
C8	H19	1.097830
C8	C11	1.502557
C9	H22	1.090750
C9	H21	1.088196
C9	C12	1.522113
C10	C15	1.377965
C11	C14	1.384958
C11	C13	1.392853
C12	H24	1.089959
C12	H25	1.090277
C12	H23	1.090180
C13	H27	1.083214
C13	C16	1.378770
C14	H28	1.085721
C15	H29	1.075886
C16	H30	1.080231
C16	C18	1.391763
C17	H32	1.092407
C17	H31	1.089383
C17	H33	1.088185

Total SCF energy

	Value	Units
Total Energy	-1257.83475348	Eh
Nuclear Repulsion	1427.62313055	Eh
Electronic Energy	-2685.45788403	Eh
One Electron Energy	-4554.40958713	Eh
Two Electron Energy	1868.95170310	Eh
Potential Energy	-2511.74756826	Eh
Kinetic Energy	1253.91281478	Eh
Virial Ratio	2.00312776
Dispersion correction	-0.015794752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.47590	21.08948	0.61358
y	0.47708	-1.69654	-1.21945
z	-7.30766	5.88330	-1.42437
μ [Debye]			5.01473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83475348	Eh
Final Single Point Energy	-1257.85054823
Nuclear Repulsion	1427.62313055	Eh
Dispersion correction	-0.015794752	Eh

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