Nitenpyram_CONF72_gas

Title:	Nitenpyram_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352682
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_CONF72_gas
Cl	4.532260	-1.269863	1.283632
O	-1.426173	3.597325	1.113420
O	-1.921046	3.317155	-0.953747
N	-1.907634	-0.796229	-0.222689
N	-2.112818	0.821948	-1.871384
N	2.224102	-2.407335	0.926406
N	-1.648023	2.878231	0.163198
C	-0.967629	-1.668321	-0.929775
C	-2.137502	-1.135703	1.175702
C	-1.869004	0.542028	-0.577854
C	0.441762	-1.537397	-0.419630
C	-2.762033	-2.511237	1.343112
C	1.232075	-0.432576	-0.734041
C	1.001492	-2.489558	0.418621
C	-1.569055	1.494760	0.369169
C	2.505968	-0.331659	-0.213150
C	-2.912933	0.005954	-2.752503
C	2.942102	-1.358810	0.616383
H	-0.995841	-1.443345	-1.994719
H	-1.309376	-2.699045	-0.833630
H	-1.217589	-1.071286	1.770662
H	-2.825202	-0.393659	1.579095
H	-3.060523	-2.646746	2.381968
H	-3.650748	-2.614453	0.720920
H	-2.079791	-3.326585	1.103657
H	-2.054885	1.812612	-2.071593
H	0.858073	0.343333	-1.390538
H	0.436683	-3.374677	0.696409
H	-1.234730	1.222950	1.354656
H	3.143843	0.510422	-0.438622
H	-2.311815	-0.509680	-3.505126
H	-3.626626	0.639189	-3.277788
H	-3.469889	-0.740611	-2.189580

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	1.726770
O2	N7	1.212120
O3	N7	1.230757
N4	C9	1.457251
N4	C10	1.385123
N4	C8	1.464283
N5	C10	1.345742
N5	C17	1.443053
N5	H26	1.012351
N6	C14	1.326417
N6	C18	1.308068
N7	C15	1.400947
C8	C11	1.504584
C8	H19	1.088814
C8	H20	1.090150
C9	H22	1.089168
C9	C12	1.519921
C9	H21	1.097437
C10	C15	1.376416
C11	C14	1.386569
C11	C13	1.394302
C12	H25	1.089764
C12	H23	1.089349
C12	H24	1.089766
C13	C16	1.379969
C13	H27	1.083005
C14	H28	1.086099
C15	H29	1.075564
C16	H30	1.080196
C16	C18	1.390459
C17	H32	1.089160
C17	H31	1.092549
C17	H33	1.088321

Total SCF energy

	Value	Units
Total Energy	-1257.83400465	Eh
Nuclear Repulsion	1463.53137457	Eh
Electronic Energy	-2721.36537922	Eh
One Electron Energy	-4626.41001475	Eh
Two Electron Energy	1905.04463553	Eh
Potential Energy	-2511.75013023	Eh
Kinetic Energy	1253.91612558	Eh
Virial Ratio	2.00312451
Dispersion correction	-0.016422953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.44806	26.30593	-1.14213
y	-9.00087	7.01930	-1.98157
z	-7.79218	6.51146	-1.28072
μ [Debye]			6.66286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83400465	Eh
Final Single Point Energy	-1257.8504276
Nuclear Repulsion	1463.53137457	Eh
Dispersion correction	-0.016422953	Eh

Report data

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