Indoxacarb_CONF383_gas

Title:	Indoxacarb_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346723
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_CONF383_gas
Cl	-4.163120	-4.916130	4.298608
F	2.836747	6.503534	-2.581108
F	1.222503	7.892049	-2.894516
F	1.135823	5.910850	-3.740280
O	1.194418	-3.515336	-0.788555
O	-2.272864	-3.949727	-1.418180
O	-0.515644	-4.417070	-2.719209
O	2.352060	0.242485	-1.700522
O	0.715091	1.598949	2.239558
O	1.795474	-0.348358	1.963892
O	0.878511	6.246227	-1.556098
N	-0.107892	-1.302935	0.153076
N	0.930158	-1.185689	-0.698486
N	1.252135	0.972061	0.171788
C	-0.142461	-3.688658	-0.442112
C	-0.355181	-4.783083	0.628663
C	-0.641562	-2.448569	0.262093
C	-1.464409	-4.219556	1.478953
C	-1.602774	-2.847643	1.276309
C	-0.978685	-4.053140	-1.678141
C	1.395991	-2.321038	-1.489023
C	-2.245424	-4.873564	2.410589
C	-2.501778	-2.102209	2.019142
C	-3.161824	-4.122665	3.136326
C	-3.293148	-2.750733	2.953780
C	1.586632	0.012564	-0.800766
C	-3.176600	-4.342800	-2.446504
C	1.172240	2.322716	-0.263774
C	1.290939	0.643549	1.521444
C	2.146703	3.242297	0.093398
C	0.112729	2.713277	-1.066856
C	2.059099	4.553200	-0.340553
C	0.030002	4.016440	-1.527509
C	1.002617	4.926358	-1.154196
C	0.720860	1.408949	3.647611
C	1.512517	6.622115	-2.677795
H	-0.574363	-5.766754	0.210797
H	0.564588	-4.872976	1.212980
H	2.464404	-2.214552	-1.656801
H	0.891306	-2.330906	-2.460726
H	-2.150859	-5.937523	2.582669
H	-2.594955	-1.035474	1.865150
H	-4.015170	-2.198623	3.538963
H	-3.052335	-3.732525	-3.340660
H	-3.042531	-5.390633	-2.714733
H	-4.172037	-4.195811	-2.038285
H	2.983706	2.933439	0.705037
H	-0.651913	1.995124	-1.331430
H	2.807451	5.276596	-0.048232
H	-0.796193	4.327603	-2.151788
H	0.243549	2.290211	4.066791
H	0.158695	0.518871	3.930760
H	1.734130	1.322086	4.040112

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	1.727159
F2	C36	1.333040
F3	C36	1.320533
F4	C36	1.332918
O5	C21	1.399155
O5	C15	1.391872
O6	C20	1.324074
O6	C27	1.424323
O7	C20	1.196108
O8	C26	1.203455
O9	C29	1.326679
O9	C35	1.420826
O10	C29	1.197579
O11	C34	1.385273
O11	C36	1.342185
N12	C17	1.268529
N12	N13	1.347758
N13	C26	1.370120
N13	C21	1.459783
N14	C29	1.389603
N14	C26	1.406550
N14	C28	1.421396
C15	C17	1.510903
C15	C20	1.536192
C15	C16	1.545825
C16	H37	1.090991
C16	C18	1.506965
C16	H38	1.093381
C17	C19	1.453211
C18	C22	1.380455
C18	C19	1.393684
C19	C23	1.384081
C21	H40	1.094994
C21	H39	1.086736
C22	H41	1.081926
C22	C24	1.389364
C23	H42	1.081813
C23	C25	1.385784
C24	C25	1.390240
C25	H43	1.081009
C27	H44	1.089675
C27	H46	1.085884
C27	H45	1.089897
C28	C30	1.386643
C28	C31	1.385656
C30	C32	1.383638
C30	H47	1.081698
C31	C33	1.384658
C31	H48	1.081860
C32	H49	1.081103
C32	C34	1.384708
C33	H50	1.081270
C33	C34	1.383218
C35	H52	1.090157
C35	H53	1.090100
C35	H51	1.086352

Total SCF energy

	Value	Units
Total Energy	-2299.35668812	Eh
Nuclear Repulsion	4135.46766279	Eh
Electronic Energy	-6434.82435091	Eh
One Electron Energy	-11385.03669051	Eh
Two Electron Energy	4950.21233960	Eh
Potential Energy	-4591.16029268	Eh
Kinetic Energy	2291.80360456	Eh
Virial Ratio	2.00329569
Dispersion correction	-0.029830781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.85294	5.19114	-1.66180
y	-29.20696	28.56180	-0.64516
z	9.14279	-8.15978	0.98301
μ [Debye]			5.17437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35668812	Eh
Final Single Point Energy	-2299.3865189
Nuclear Repulsion	4135.46766279	Eh
Dispersion correction	-0.029830781	Eh

Report data

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