Nitenpyram_CONF3_gas

Title:	Nitenpyram_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352701
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_CONF3_gas
Cl	5.063817	-0.772296	0.269348
O	-1.845635	3.831163	0.760173
O	-2.822979	3.052188	-0.981904
N	-1.596187	-0.747461	0.237133
N	-2.670671	0.431881	-1.442328
N	2.849049	-2.129654	0.332959
N	-2.142265	2.906801	0.033240
C	-0.756589	-1.594924	-0.604642
C	-1.363686	-0.887901	1.668041
C	-1.992261	0.470627	-0.282629
C	0.715147	-1.337594	-0.418506
C	-2.615433	-0.650410	2.494100
C	1.299088	-0.119983	-0.765818
C	1.549008	-2.299414	0.129808
C	-1.669236	1.635699	0.378440
C	2.649204	0.073675	-0.556435
C	-3.459471	-0.687055	-1.898876
C	3.370456	-0.978040	-0.000754
H	-1.023964	-1.442250	-1.649572
H	-0.977980	-2.641096	-0.377873
H	-1.035377	-1.917584	1.821847
H	-0.535608	-0.263937	2.023380
H	-2.404572	-0.843719	3.545553
H	-2.978183	0.372659	2.413644
H	-3.415206	-1.321050	2.181150
H	-2.912502	1.352926	-1.785842
H	0.705244	0.675256	-1.199371
H	1.150100	-3.266737	0.420698
H	-1.025485	1.631007	1.240239
H	3.133144	1.004231	-0.814705
H	-3.607609	-1.408270	-1.097638
H	-3.001715	-1.203750	-2.745508
H	-4.437528	-0.330066	-2.218778

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	1.727066
O2	N7	1.212793
O3	N7	1.230864
N4	C9	1.456461
N4	C10	1.382304
N4	C8	1.460035
N5	C10	1.344114
N5	H26	1.012328
N5	C17	1.443142
N6	C18	1.307457
N6	C14	1.326724
N7	C15	1.399507
C8	C11	1.505614
C8	H19	1.089347
C8	H20	1.093121
C9	H22	1.096043
C9	H21	1.091646
C9	C12	1.518435
C10	C15	1.377951
C11	C14	1.386027
C11	C13	1.394342
C12	H24	1.088453
C12	H23	1.089672
C12	H25	1.089648
C13	C16	1.379912
C13	H27	1.083062
C14	H28	1.086029
C15	H29	1.075702
C16	C18	1.391075
C16	H30	1.080202
C17	H32	1.092383
C17	H33	1.089208
C17	H31	1.088154

Total SCF energy

	Value	Units
Total Energy	-1257.83377369	Eh
Nuclear Repulsion	1452.97239661	Eh
Electronic Energy	-2710.80617030	Eh
One Electron Energy	-4605.26423517	Eh
Two Electron Energy	1894.45806487	Eh
Potential Energy	-2511.74830567	Eh
Kinetic Energy	1253.91453198	Eh
Virial Ratio	2.00312561
Dispersion correction	-0.016269167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.11112	27.20924	-0.90188
y	-8.00749	5.87800	-2.12949
z	1.38609	-1.92337	-0.53729
μ [Debye]			6.03472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.83377369	Eh
Final Single Point Energy	-1257.85004286
Nuclear Repulsion	1452.97239661	Eh
Dispersion correction	-0.016269167	Eh

Report data

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