INDOXACARB_6

Title:	INDOXACARB_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285598
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C22H18ClF3N3O7
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
INDOXACARB_6
Cl	6.608404	3.850091	0.198100
F	-7.493937	0.166152	-1.360916
F	-8.188555	2.113389	-0.750525
F	-7.624589	0.654745	0.734135
O	2.385434	-2.017500	-2.078694
O	4.439227	-2.719472	0.064123
O	2.402572	-2.383424	0.869315
O	-1.355674	-2.563289	-1.162782
O	-1.454691	-0.392716	2.626352
O	0.348992	-1.486237	2.017579
O	-6.093249	1.686860	-0.520133
N	0.977129	-0.009425	-0.532208
N	0.424531	-1.157162	-1.096873
N	-1.310635	-0.955696	0.485891
C	3.062663	-1.196504	-1.150655
C	4.354329	-0.552697	-1.668546
C	2.247643	-0.014142	-0.643951
C	4.416116	0.739393	-0.891282
C	3.179307	1.052452	-0.325864
C	3.273946	-2.143192	0.055125
C	1.052712	-1.632770	-2.311995
C	5.489179	1.596493	-0.737227
C	2.983373	2.232565	0.381355
C	5.290818	2.766113	-0.016397
C	4.051719	3.091455	0.538438
C	-0.755045	-1.658562	-0.663453
C	4.680699	-3.710903	1.084083
C	-2.582297	-0.305560	0.247060
C	-0.766549	-0.955503	1.691230
C	-3.755043	-1.031464	0.313870
C	-2.584115	1.039467	-0.084166
C	-4.964753	-0.405634	0.061624
C	-3.786120	1.668832	-0.332810
C	-4.969662	0.945890	-0.255154
C	-0.932369	-0.367755	3.974856
C	-7.339292	1.148615	-0.472554
H	5.227730	-1.185929	-1.543703
H	4.231453	-0.354688	-2.735008
H	1.021531	-0.814293	-3.038342
H	0.510873	-2.497741	-2.679255
H	6.458526	1.379138	-1.164751
H	2.016299	2.472661	0.803182
H	3.944056	4.016305	1.087488
H	4.592199	-3.254730	2.067148
H	3.963600	-4.521745	0.981756
H	5.691107	-4.061461	0.907899
H	-3.729010	-2.086465	0.549811
H	-1.650795	1.584049	-0.146474
H	-5.878274	-0.977348	0.112834
H	-3.828147	2.717741	-0.590650
H	-0.812672	-1.383338	4.342475
H	0.016730	0.161172	3.993613
H	-1.683864	0.164088	4.546378
H	1.024976	-1.801614	1.340696

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.719608
F2	C36	1.333543
F3	C36	1.315030
F4	C36	1.334691
O5	C15	1.412066
O5	C21	1.406625
O6	C27	1.442762
O6	C20	1.300023
O7	C20	1.216515
O8	C26	1.195247
O9	C35	1.446342
O9	C29	1.290241
O10	C29	1.277738
O10	H54	1.007267
O11	C34	1.371750
O11	C36	1.358159
N12	N13	1.393381
N12	C17	1.275427
N13	C21	1.448218
N13	C26	1.353017
N14	C26	1.457289
N14	C28	1.448047
N14	C29	1.322449
C15	C20	1.547503
C15	C16	1.533330
C15	C17	1.522822
C16	C18	1.509123
C16	H38	1.091626
C16	H37	1.086001
C17	C19	1.451482
C18	C19	1.395493
C18	C22	1.381961
C19	C23	1.389682
C21	H39	1.094741
C21	H40	1.084732
C22	C24	1.388148
C22	H41	1.081505
C23	C25	1.379757
C23	H42	1.082043
C24	C25	1.396086
C25	H43	1.080923
C27	H44	1.087356
C27	H45	1.087275
C27	H46	1.083908
C28	C31	1.385212
C28	C30	1.380845
C30	C32	1.385168
C30	H47	1.081376
C31	C33	1.379398
C31	H48	1.082376
C32	C34	1.388160
C32	H49	1.078888
C33	C34	1.389045
C33	H50	1.080952
C35	H52	1.086694
C35	H51	1.086683
C35	H53	1.083623

Total SCF energy

	Value	Units
Total Energy	-2299.72484310	Eh
Nuclear Repulsion	4193.33208461	Eh
Electronic Energy	-6493.05692770	Eh
One Electron Energy	-11470.64911063	Eh
Two Electron Energy	4977.59218293	Eh
Potential Energy	-4591.67784474	Eh
Kinetic Energy	2291.95300165	Eh
Virial Ratio	2.00339093
Dispersion correction	-0.031164874	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.40592	-30.57663	2.82929
y	-18.37106	17.28197	-1.08909
z	9.60449	-7.86031	1.74417
μ [Debye]			8.89017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.7248431	Eh
Final Single Point Energy	-2299.75605064
Nuclear Repulsion	4193.33208461	Eh
Zero point vibrational energy	0.39588878	Eh
Dispersion correction	-0.031164874	Eh


Total enthalpy	-2299.32783242	Eh
Final Gibbs free energy	-2299.4196621	Eh

Report data

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