Cyantraniliprole_CONF21_gas

Title:	Cyantraniliprole_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348091
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14BrClN6O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Cyantraniliprole_CONF21_gas
Br	4.712189	-1.111275	1.995575
Cl	0.068677	2.359530	-0.082671
O	-1.478353	-0.474538	1.118805
O	0.352055	0.071764	-3.069359
N	-0.483980	-1.232454	-0.790103
N	1.140450	0.404389	1.968959
N	2.398027	0.356725	2.393500
N	-1.322727	1.443023	-3.695073
N	0.089025	1.428403	3.759735
N	-6.130456	-2.128915	-4.392054
C	-1.670983	-1.411628	-1.513668
C	-2.625789	-2.339269	-1.080643
C	-1.878579	-0.666159	-2.684325
C	0.872617	-0.538523	1.031926
C	-3.780297	-2.494859	-1.834272
C	-0.484249	-0.731468	0.480738
C	-3.029260	-0.862083	-3.430424
C	-3.988835	-1.770811	-3.001580
C	-2.420726	-3.189184	0.134381
C	-0.841072	0.306410	-3.155397
C	2.033914	-1.245355	0.846991
C	0.287481	1.418195	2.464054
C	2.938367	-0.634593	1.730684
C	-0.264328	2.366573	1.605851
C	-1.085107	3.339312	2.146360
C	-5.174352	-1.970429	-3.770743
C	-0.680156	2.369150	4.280400
C	-1.299707	3.342497	3.513602
C	-0.451618	2.481534	-4.192280
H	0.332089	-1.034740	-1.357679
H	-4.524563	-3.214452	-1.518421
H	-3.180012	-0.329527	-4.360254
H	-3.003307	-4.106362	0.062237
H	-1.374540	-3.467449	0.257126
H	-2.728213	-2.664446	1.038536
H	2.202073	-2.094032	0.206548
H	-2.293551	1.663451	-3.558113
H	-1.534611	4.086643	1.507484
H	-0.810405	2.340760	5.355146
H	-1.931706	4.089120	3.973158
H	0.364393	2.045305	-4.762960
H	-0.021581	3.081275	-3.387440
H	-1.020569	3.136002	-4.848699

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C23	1.855758
Cl2	C24	1.721060
O3	C16	1.208878
O4	C20	1.219021
N5	C16	1.366025
N5	H30	1.013510
N5	C11	1.401651
N6	N7	1.328159
N6	C22	1.414382
N6	C14	1.356041
N7	C23	1.309200
N8	H37	1.004911
N8	C29	1.443797
N8	C20	1.347268
N9	C22	1.310831
N9	C27	1.322020
N10	C26	1.151208
C11	C13	1.403303
C11	C12	1.399887
C12	C19	1.496893
C12	C15	1.387463
C13	C17	1.385322
C13	C20	1.498072
C14	C16	1.477201
C14	C21	1.372014
C15	H31	1.082362
C15	C18	1.389367
C17	H32	1.082093
C17	C18	1.389416
C18	C26	1.427203
C19	H34	1.089497
C19	H35	1.089676
C19	H33	1.088954
C21	C23	1.404272
C21	H36	1.076428
C22	C24	1.392992
C24	C25	1.382769
C25	C28	1.383985
C25	H38	1.081074
C27	H39	1.082982
C27	C28	1.385362
C28	H40	1.080768
C29	H43	1.087621
C29	H42	1.091965
C29	H41	1.087127

Total SCF energy

	Value	Units
Total Energy	-4245.93183536	Eh
Nuclear Repulsion	3355.47455115	Eh
Electronic Energy	-7601.40638651	Eh
One Electron Energy	-12542.44926425	Eh
Two Electron Energy	4941.04287774	Eh
Potential Energy	-8482.71705201	Eh
Kinetic Energy	4236.78521665	Eh
Virial Ratio	2.00215886
Dispersion correction	-0.025180955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.19239	61.69542	-0.49697
y	10.62823	-9.13245	1.49579
z	-29.28118	29.09123	-0.18994
μ [Debye]			4.03533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4245.93183536	Eh
Final Single Point Energy	-4245.95701632
Nuclear Repulsion	3355.47455115	Eh
Dispersion correction	-0.025180955	Eh

Report data

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