Cyantraniliprole_CONF23_gas

Title:	Cyantraniliprole_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348089
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_CONF23_gas
Br	4.695290	-1.123907	1.974815
Cl	0.054894	2.414513	0.005838
O	-1.498426	-0.444872	1.099626
O	0.405823	-0.015072	-3.090643
N	-0.497784	-1.229531	-0.795770
N	1.120509	0.385421	1.986625
N	2.378341	0.330739	2.408347
N	-1.216102	1.373126	-3.800623
N	0.058579	1.338689	3.809814
N	-6.111154	-2.098099	-4.455572
C	-1.677330	-1.403092	-1.531448
C	-2.657298	-2.301178	-1.091930
C	-1.850371	-0.684293	-2.724923
C	0.852594	-0.538271	1.030476
C	-3.804222	-2.448695	-1.858538
C	-0.502402	-0.718746	0.471389
C	-2.994593	-0.873014	-3.482879
C	-3.980720	-1.748726	-3.045565
C	-2.486939	-3.132890	0.140977
C	-0.779774	0.244839	-3.209191
C	2.015166	-1.239405	0.829639
C	0.263932	1.379346	2.515789
C	2.919896	-0.645408	1.723800
C	-0.283258	2.359905	1.691963
C	-1.105292	3.312498	2.265827
C	-5.159157	-1.946375	-3.825993
C	-0.712965	2.259024	4.362710
C	-1.326787	3.262811	3.631226
C	-0.296681	2.358662	-4.319565
H	0.327147	-1.051555	-1.357561
H	-4.567896	-3.145263	-1.537486
H	-3.118948	-0.363009	-4.429164
H	-3.080523	-4.043417	0.071727
H	-1.447175	-3.423525	0.288371
H	-2.804382	-2.589430	1.030567
H	2.184632	-2.074267	0.171361
H	-2.183618	1.625808	-3.703230
H	-1.551238	4.084415	1.654183
H	-0.849770	2.188154	5.434760
H	-1.960533	3.991671	4.116334
H	0.238906	2.880677	-3.524769
H	-0.856254	3.087639	-4.900280
H	0.437851	1.889927	-4.970780

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	1.855800
Cl2	C24	1.720566
O3	C16	1.209030
O4	C20	1.219528
N5	C16	1.366241
N5	H30	1.013803
N5	C11	1.400955
N6	N7	1.327773
N6	C22	1.414788
N6	C14	1.356173
N7	C23	1.309484
N8	H37	1.004699
N8	C29	1.444270
N8	C20	1.346553
N9	C22	1.310848
N9	C27	1.322116
N10	C26	1.151385
C11	C13	1.403922
C11	C12	1.400026
C12	C19	1.496939
C12	C15	1.387402
C13	C17	1.385409
C13	C20	1.497992
C14	C16	1.476876
C14	C21	1.372406
C15	H31	1.082349
C15	C18	1.389295
C17	H32	1.082139
C17	C18	1.389446
C18	C26	1.427181
C19	H34	1.089634
C19	H35	1.089720
C19	H33	1.089127
C21	C23	1.403885
C21	H36	1.076589
C22	C24	1.392696
C24	C25	1.382929
C25	C28	1.384140
C25	H38	1.081125
C27	H39	1.083065
C27	C28	1.385437
C28	H40	1.080833
C29	H42	1.087088
C29	H41	1.091354
C29	H43	1.087810

Total SCF energy

	Value	Units
Total Energy	-4245.93221027	Eh
Nuclear Repulsion	3348.30461652	Eh
Electronic Energy	-7594.23682678	Eh
One Electron Energy	-12528.15193785	Eh
Two Electron Energy	4933.91511106	Eh
Potential Energy	-8482.71112249	Eh
Kinetic Energy	4236.77891222	Eh
Virial Ratio	2.00216044
Dispersion correction	-0.024921004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.73787	61.25906	-0.47880
y	10.25867	-8.76712	1.49155
z	-29.45093	29.25090	-0.20003
μ [Debye]			4.01410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4245.93221027	Eh
Final Single Point Energy	-4245.95713127
Nuclear Repulsion	3348.30461652	Eh
Dispersion correction	-0.024921004	Eh

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