Cyantraniliprole_CONF16_gas

Title:	Cyantraniliprole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348094
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_CONF16_gas
Br	4.904290	-0.379306	2.166146
Cl	1.147115	3.103693	0.602613
O	0.163197	-2.718305	-0.351720
O	-0.847808	1.487505	-2.176088
N	-0.834475	-0.674208	-0.519020
N	1.137679	0.217081	1.452767
N	2.296891	0.531874	2.024009
N	-1.253386	0.763875	-4.267499
N	-0.971092	0.311332	2.420451
N	-6.423479	-2.304525	-3.944843
C	-1.974442	-1.059970	-1.223143
C	-2.841206	-2.038547	-0.713462
C	-2.276963	-0.400636	-2.427656
C	1.219334	-0.916092	0.700950
C	-3.972898	-2.358400	-1.449709
C	0.137144	-1.539263	-0.093480
C	-3.431920	-0.721589	-3.120900
C	-4.277793	-1.713855	-2.642746
C	-2.627566	-2.696405	0.615206
C	-1.391989	0.696432	-2.930874
C	2.518148	-1.344833	0.792861
C	-0.009999	0.963125	1.803159
C	3.130283	-0.396071	1.624706
C	-0.089389	2.315846	1.482532
C	-1.230618	3.005508	1.860399
C	-5.467026	-2.041899	-3.359649
C	-2.066027	0.967870	2.764290
C	-2.237361	2.321046	2.515937
C	-0.429378	1.769967	-4.895267
H	-0.585087	0.301058	-0.648267
H	-4.653277	-3.108407	-1.067255
H	-3.700262	-0.186090	-4.022047
H	-3.578183	-3.038359	1.022311
H	-1.967386	-3.558828	0.530911
H	-2.179725	-2.014157	1.338067
H	2.955150	-2.204949	0.316903
H	-1.564236	-0.013577	-4.822826
H	-1.327489	4.056502	1.626561
H	-2.835074	0.391921	3.263714
H	-3.142918	2.826464	2.820129
H	-0.675802	2.757478	-4.511839
H	-0.618675	1.758816	-5.965646
H	0.634126	1.595048	-4.725547

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	1.854869
Cl2	C24	1.709942
O3	C16	1.207272
O4	C20	1.221324
N5	C16	1.368740
N5	H30	1.014910
N5	C11	1.394319
N6	C14	1.362343
N6	C22	1.412983
N6	N7	1.330107
N7	C23	1.309606
N8	C29	1.444058
N8	C20	1.345483
N8	H37	1.004713
N9	C22	1.315136
N9	C27	1.322176
N10	C26	1.151619
C11	C13	1.406091
C11	C12	1.403092
C12	C19	1.497925
C12	C15	1.387477
C13	C20	1.496651
C13	C17	1.384747
C14	C21	1.370833
C14	C16	1.480066
C15	H31	1.082450
C15	C18	1.389869
C17	H32	1.082050
C17	C18	1.388785
C18	C26	1.426828
C19	H35	1.090207
C19	H33	1.089192
C19	H34	1.089365
C21	C23	1.402435
C21	H36	1.075782
C22	C24	1.392465
C24	C25	1.385937
C25	H38	1.081042
C25	C28	1.382660
C27	C28	1.386405
C27	H39	1.082855
C28	H40	1.080747
C29	H42	1.087046
C29	H43	1.091074
C29	H41	1.087621

Total SCF energy

	Value	Units
Total Energy	-4245.93092657	Eh
Nuclear Repulsion	3363.21727457	Eh
Electronic Energy	-7609.14820114	Eh
One Electron Energy	-12558.05042176	Eh
Two Electron Energy	4948.90222062	Eh
Potential Energy	-8482.71292437	Eh
Kinetic Energy	4236.78199781	Eh
Virial Ratio	2.00215941
Dispersion correction	-0.025890081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.84181	68.41564	-0.42616
y	-0.97611	2.39237	1.41627
z	-34.87378	34.40889	-0.46488
μ [Debye]			3.94064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4245.93092657	Eh
Final Single Point Energy	-4245.95681665
Nuclear Repulsion	3363.21727457	Eh
Dispersion correction	-0.025890081	Eh

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