INDOXACARB_2

Title:	INDOXACARB_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285602
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_2
Cl	-7.401613	-0.746758	-2.501147
F	5.813199	-2.652609	-0.772441
F	7.725497	-1.724192	-1.133854
F	6.063514	-1.317714	-2.445468
O	-2.035089	-0.676627	2.786534
O	-1.429492	-2.975816	1.175089
O	-0.576980	-1.252715	0.023126
O	1.082976	0.492184	2.605722
O	1.602364	3.164573	-0.888602
O	-0.401432	3.308006	0.077322
O	6.143512	-0.479956	-0.376624
N	-1.776330	1.345017	0.847940
N	-0.925939	1.248272	1.932948
N	1.083313	1.617863	0.628958
C	-2.488775	-0.882186	1.470008
C	-3.888246	-1.509235	1.358499
C	-2.608056	0.383602	0.650194
C	-4.471938	-0.834131	0.146017
C	-3.722183	0.287551	-0.235301
C	-1.384584	-1.729824	0.776004
C	-1.587558	0.639046	3.063561
C	-5.615120	-1.167890	-0.551895
C	-4.109083	1.101668	-1.303069
C	-5.988565	-0.359384	-1.617858
C	-5.247520	0.768828	-1.996006
C	0.459832	1.074456	1.768027
C	-0.355468	-3.827653	0.729492
C	2.394373	1.061275	0.353028
C	0.674726	2.752126	-0.059980
C	2.494736	0.005334	-0.528255
C	3.517602	1.576041	0.977504
C	3.734033	-0.550424	-0.808970
C	4.754120	1.030518	0.705403
C	4.856899	-0.028478	-0.187312
C	1.298183	4.335225	-1.664372
C	6.423502	-1.534525	-1.176960
H	-3.855322	-2.592931	1.281801
H	-4.456022	-1.254353	2.254856
H	-2.439493	1.274895	3.316270
H	-0.887487	0.573043	3.887803
H	-6.215865	-2.026207	-0.284352
H	-3.528644	1.967686	-1.594541
H	-5.581497	1.363742	-2.834133
H	-0.366745	-3.899703	-0.355726
H	0.595841	-3.420974	1.065662
H	-0.545945	-4.793105	1.184287
H	1.603993	-0.395674	-0.992463
H	3.425908	2.395158	1.678247
H	3.802777	-1.374080	-1.502274
H	5.649958	1.408262	1.178012
H	0.438521	4.147236	-2.303763
H	1.094803	5.177510	-1.007430
H	2.185843	4.516432	-2.260076
H	-1.657064	2.232460	0.332988

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	1.710837
F2	C36	1.336494
F3	C36	1.316443
F4	C36	1.336305
O5	C21	1.417047
O5	C15	1.407596
O6	C27	1.441427
O6	C20	1.309115
O7	C20	1.202781
O8	C26	1.195442
O9	C35	1.436931
O9	C29	1.310435
O10	C29	1.219004
O11	C34	1.376606
O11	C36	1.353162
N12	N13	1.381943
N12	C17	1.286542
N12	H54	1.032935
N13	C21	1.444708
N13	C26	1.406333
N14	C28	1.450795
N14	C26	1.407657
N14	C29	1.388572
C15	C20	1.555432
C15	C16	1.537577
C15	C17	1.512793
C16	C18	1.505515
C16	H38	1.091233
C16	H37	1.086906
C17	C19	1.426396
C18	C19	1.402037
C18	C22	1.380341
C19	C23	1.397357
C21	H39	1.092684
C21	H40	1.083435
C22	C24	1.389036
C22	H41	1.081287
C23	C25	1.373675
C23	H42	1.082521
C24	C25	1.401787
C25	H43	1.080704
C27	H45	1.087836
C27	H44	1.087666
C27	H46	1.084075
C28	C31	1.384412
C28	C30	1.379037
C30	C32	1.386912
C30	H47	1.081536
C31	C33	1.378627
C31	H48	1.081851
C32	C34	1.385538
C32	H49	1.078798
C33	C34	1.388876
C33	H50	1.081007
C35	H51	1.087741
C35	H52	1.087373
C35	H53	1.084269

Total SCF energy

	Value	Units
Total Energy	-2299.73229375	Eh
Nuclear Repulsion	4246.57860731	Eh
Electronic Energy	-6546.31090106	Eh
One Electron Energy	-11577.41080296	Eh
Two Electron Energy	5031.09990190	Eh
Potential Energy	-4591.69250027	Eh
Kinetic Energy	2291.96020651	Eh
Virial Ratio	2.00339102
Dispersion correction	-0.031707786	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.63991	14.54084	-4.09906
y	11.63613	-10.52465	1.11147
z	10.62848	-10.61452	0.01396
μ [Debye]			10.79528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.73229375	Eh
Final Single Point Energy	-2299.7639314
Nuclear Repulsion	4246.57860731	Eh
Zero point vibrational energy	0.39651676	Eh
Dispersion correction	-0.031707786	Eh


Total enthalpy	-2299.33490935	Eh
Final Gibbs free energy	-2299.42719384	Eh

Report data

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