Indoxacarb_CONF272_gas

Title:	Indoxacarb_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346741
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_CONF272_gas
Cl	-4.274347	-3.984912	4.234113
F	0.275841	6.984174	-0.490330
F	-0.919819	6.169594	-2.071677
F	0.344553	7.867948	-2.454473
O	1.417672	-3.609087	-0.647678
O	-2.028847	-3.626841	-1.510091
O	-0.260787	-4.341979	-2.679568
O	3.135244	-0.071110	-1.601293
O	2.234756	-0.380659	1.865768
O	1.009366	1.487349	2.099514
O	1.293363	5.957053	-2.180780
N	0.357751	-1.207984	0.087611
N	1.449241	-1.258990	-0.698093
N	1.914323	0.910257	0.077673
C	0.045362	-3.593622	-0.400566
C	-0.389307	-4.600131	0.691823
C	-0.326847	-2.267311	0.214756
C	-1.437232	-3.842207	1.469119
C	-1.374534	-2.477568	1.196183
C	-0.744068	-3.894562	-1.681512
C	1.830222	-2.490572	-1.384529
C	-2.329360	-4.324935	2.406514
C	-2.174629	-1.568756	1.867877
C	-3.145691	-3.410750	3.062039
C	-3.074450	-2.045483	2.806755
C	2.253882	-0.147867	-0.787545
C	-2.904825	-3.911050	-2.597342
C	1.757564	2.200122	-0.488126
C	1.637626	0.722207	1.427087
C	0.946300	2.366861	-1.601379
C	2.409461	3.296026	0.059325
C	0.785148	3.618247	-2.170526
C	2.231086	4.554815	-0.486878
C	1.420002	4.705919	-1.598536
C	1.851433	-0.830090	3.156949
C	0.261711	6.724934	-1.797517
H	-0.742640	-5.551387	0.291198
H	0.475152	-4.816466	1.325322
H	2.914137	-2.527684	-1.458528
H	1.413070	-2.496403	-2.396210
H	-2.394340	-5.379890	2.637910
H	-2.101531	-0.508943	1.662102
H	-3.721429	-1.364327	3.341480
H	-2.880382	-4.967357	-2.863934
H	-3.899504	-3.643963	-2.253294
H	-2.649750	-3.320201	-3.476735
H	0.427230	1.517990	-2.027350
H	3.057678	3.172553	0.915773
H	0.168714	3.742289	-3.050210
H	2.739949	5.409984	-0.063391
H	2.418146	-1.739752	3.335071
H	2.089124	-0.096332	3.926637
H	0.784620	-1.055098	3.196546

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	1.725481
F2	C36	1.332720
F3	C36	1.334009
F4	C36	1.320960
O5	C21	1.401507
O5	C15	1.394467
O6	C20	1.323524
O6	C27	1.424860
O7	C20	1.195767
O8	C26	1.202030
O9	C29	1.328653
O9	C35	1.419885
O10	C29	1.196792
O11	C34	1.385778
O11	C36	1.341953
N12	N13	1.345839
N12	C17	1.267681
N13	C26	1.374788
N13	C21	1.460526
N14	C29	1.390267
N14	C28	1.417199
N14	C26	1.408378
C15	C16	1.547679
C15	C20	1.534466
C15	C17	1.508728
C16	C18	1.508902
C16	H37	1.090978
C16	H38	1.093349
C17	C19	1.450881
C18	C22	1.381169
C18	C19	1.393077
C19	C23	1.384653
C21	H40	1.094325
C21	H39	1.087072
C22	C24	1.389908
C22	H41	1.081987
C23	H42	1.082077
C23	C25	1.385077
C24	C25	1.390755
C25	H43	1.080965
C27	H45	1.085859
C27	H44	1.089703
C27	H46	1.089724
C28	C30	1.387546
C28	C31	1.387688
C30	C32	1.384148
C30	H47	1.082343
C31	C33	1.383729
C31	H48	1.081173
C32	C34	1.383200
C32	H49	1.081305
C33	H50	1.081479
C33	C34	1.384367
C35	H52	1.089641
C35	H53	1.091003
C35	H51	1.086451

Total SCF energy

	Value	Units
Total Energy	-2299.35660675	Eh
Nuclear Repulsion	4186.40510621	Eh
Electronic Energy	-6485.76171296	Eh
One Electron Energy	-11486.37935851	Eh
Two Electron Energy	5000.61764556	Eh
Potential Energy	-4591.15345253	Eh
Kinetic Energy	2291.79684578	Eh
Virial Ratio	2.00329862
Dispersion correction	-0.031327514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.43904	-5.49432	-1.05528
y	-36.46918	34.48573	-1.98345
z	1.37721	-0.90795	0.46926
μ [Debye]			5.83391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35660675	Eh
Final Single Point Energy	-2299.38793426
Nuclear Repulsion	4186.40510621	Eh
Dispersion correction	-0.031327514	Eh

Report data

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