Nitenpyram_CONF15_gas

Title:	Nitenpyram_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352709
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_CONF15_gas
Cl	4.954696	-1.019829	0.174303
O	-1.747243	3.993945	0.964043
O	-2.754185	3.325569	-0.806938
N	-1.690670	-0.564193	0.274925
N	-2.691383	0.716599	-1.377718
N	2.668472	-2.255237	0.177341
N	-2.081996	3.112751	0.201362
C	-0.922846	-1.439436	-0.606889
C	-1.435423	-0.723324	1.699885
C	-2.025584	0.685030	-0.209426
C	0.565293	-1.283161	-0.436982
C	-1.711558	-2.136888	2.182446
C	1.211158	-0.074970	-0.697730
C	1.356014	-2.334156	-0.000527
C	-1.660063	1.810986	0.497003
C	2.574813	0.024492	-0.513122
C	-3.559125	-0.333266	-1.857801
C	3.247778	-1.110095	-0.071563
H	-1.192200	-1.225963	-1.640121
H	-1.209344	-2.477579	-0.427710
H	-0.409527	-0.438778	1.965025
H	-2.099856	-0.039517	2.226405
H	-1.649039	-2.163816	3.269617
H	-2.711835	-2.461406	1.895666
H	-0.991765	-2.864116	1.807985
H	-2.883246	1.660013	-1.690100
H	0.654979	0.786853	-1.045674
H	0.910781	-3.301286	0.213678
H	-1.004241	1.750865	1.347630
H	3.105049	0.945716	-0.705593
H	-4.510394	0.099550	-2.164850
H	-3.756264	-1.062389	-1.074251
H	-3.140828	-0.859585	-2.718694

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	1.726895
O2	N7	1.212536
O3	N7	1.230365
N4	C9	1.456360
N4	C10	1.381058
N4	C8	1.460548
N5	C10	1.345062
N5	H26	1.012138
N5	C17	1.444186
N6	C18	1.307249
N6	C14	1.326805
N7	C15	1.400008
C8	C11	1.505938
C8	H19	1.088894
C8	H20	1.091754
C9	H21	1.097146
C9	C12	1.518973
C9	H22	1.089168
C10	C15	1.378559
C11	C14	1.385757
C11	C13	1.394581
C12	H24	1.090004
C12	H23	1.089300
C12	H25	1.089580
C13	C16	1.379684
C13	H27	1.083115
C14	H28	1.086028
C15	H29	1.075771
C16	C18	1.391094
C16	H30	1.080208
C17	H31	1.089276
C17	H33	1.092301
C17	H32	1.088317

Total SCF energy

	Value	Units
Total Energy	-1257.83436540	Eh
Nuclear Repulsion	1453.07218512	Eh
Electronic Energy	-2710.90655052	Eh
One Electron Energy	-4605.38592768	Eh
Two Electron Energy	1894.47937716	Eh
Potential Energy	-2511.75138008	Eh
Kinetic Energy	1253.91701468	Eh
Virial Ratio	2.00312409
Dispersion correction	-0.016272205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.38510	25.42771	-0.95739
y	-9.46248	7.38836	-2.07412
z	0.96241	-1.51422	-0.55181
μ [Debye]			5.97352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.8343654	Eh
Final Single Point Energy	-1257.8506376
Nuclear Repulsion	1453.07218512	Eh
Dispersion correction	-0.016272205	Eh

Report data

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