Indoxacarb_CONF473_gas

Title:	Indoxacarb_CONF473_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346708
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17ClF3N3O7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Indoxacarb_CONF473_gas
Cl	-4.769506	-3.087750	4.057192
F	-1.880101	5.534398	-2.813956
F	-2.348607	3.703783	-1.779290
F	-1.066140	3.658859	-3.496268
O	0.478268	-3.249582	-1.412932
O	-0.392636	-0.778169	-1.900589
O	-2.456699	-1.551890	-1.525102
O	3.520493	-0.902298	-1.599557
O	3.263798	1.407206	2.088117
O	3.981508	-0.700330	1.752793
O	-0.329447	4.627420	-1.632366
N	1.056465	-1.494227	0.797254
N	1.875288	-1.719409	-0.278969
N	2.772003	0.378300	0.173973
C	-0.548790	-2.746693	-0.611825
C	-1.578003	-3.765510	-0.107321
C	-0.067162	-2.073483	0.660081
C	-2.041380	-3.145216	1.183692
C	-1.129708	-2.193107	1.638910
C	-1.268543	-1.630831	-1.405244
C	1.764867	-3.012837	-0.902414
C	-3.171835	-3.434915	1.923344
C	-1.311853	-1.540072	2.848394
C	-3.359436	-2.759593	3.121154
C	-2.441711	-1.824409	3.592833
C	2.798797	-0.790489	-0.648426
C	-0.903837	0.329143	-2.637838
C	1.980927	1.467971	-0.267446
C	3.390164	0.281903	1.393453
C	0.808087	1.804938	0.397490
C	2.363238	2.176254	-1.398746
C	0.027959	2.855552	-0.052460
C	1.574030	3.214305	-1.868962
C	0.416569	3.546705	-1.188620
C	3.879240	1.425516	3.368248
C	-1.386861	4.377452	-2.416979
H	-2.383830	-3.950971	-0.815207
H	-1.075197	-4.716319	0.090959
H	2.014311	-3.763420	-0.141425
H	2.470426	-3.077587	-1.725161
H	-3.896860	-4.162660	1.584950
H	-0.587967	-0.817558	3.201197
H	-2.621029	-1.324427	4.534182
H	-0.038854	0.924719	-2.912073
H	-1.422890	-0.003752	-3.536417
H	-1.585602	0.927872	-2.035726
H	0.504638	1.241792	1.268504
H	3.278197	1.911596	-1.910514
H	-0.871494	3.133371	0.479549
H	1.870593	3.776087	-2.744319
H	3.672826	2.409243	3.780851
H	3.464433	0.660591	4.024844
H	4.957005	1.279965	3.298948

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	C24	1.723993
F2	C36	1.318863
F3	C36	1.336201
F4	C36	1.335703
O5	C21	1.404284
O5	C15	1.396251
O6	C27	1.425132
O6	C20	1.318944
O7	C20	1.196793
O8	C26	1.199165
O9	C35	1.420507
O9	C29	1.328470
O10	C29	1.201497
O11	C36	1.340234
O11	C34	1.386144
N12	C17	1.271571
N12	N13	1.370924
N13	C21	1.440081
N13	C26	1.360977
N14	C29	1.370601
N14	C26	1.429380
N14	C28	1.417051
C15	C17	1.517538
C15	C20	1.546837
C15	C16	1.533555
C16	C18	1.505389
C16	H37	1.088511
C16	H38	1.093694
C17	C19	1.449628
C18	C22	1.381644
C18	C19	1.394590
C19	C23	1.386536
C21	H40	1.085780
C21	H39	1.097589
C22	H41	1.081566
C22	C24	1.387805
C23	H42	1.081900
C23	C25	1.382612
C24	C25	1.392577
C25	H43	1.080868
C27	H46	1.088953
C27	H45	1.089807
C27	H44	1.085408
C28	C31	1.388404
C28	C30	1.389691
C30	H47	1.080685
C30	C32	1.383779
C31	H48	1.081249
C31	C33	1.386183
C32	C34	1.385485
C32	H49	1.081311
C33	C34	1.383138
C33	H50	1.081572
C35	H51	1.086539
C35	H53	1.089755
C35	H52	1.090089

Total SCF energy

	Value	Units
Total Energy	-2299.35168024	Eh
Nuclear Repulsion	4384.14388814	Eh
Electronic Energy	-6683.49556837	Eh
One Electron Energy	-11881.71280550	Eh
Two Electron Energy	5198.21723713	Eh
Potential Energy	-4591.16389992	Eh
Kinetic Energy	2291.81221969	Eh
Virial Ratio	2.00328974
Dispersion correction	-0.035292465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98203	-20.22205	-0.24001
y	-12.65091	12.75202	0.10111
z	7.62363	-6.81215	0.81148
μ [Debye]			2.16625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35168024	Eh
Final Single Point Energy	-2299.3869727
Nuclear Repulsion	4384.14388814	Eh
Dispersion correction	-0.035292465	Eh

Report data

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