INDOXACARB_3

Title:	INDOXACARB_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285601
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_3
Cl	-7.234252	-0.789113	-2.722056
F	5.725079	-2.603332	-1.119409
F	7.642249	-1.657752	-1.400020
F	5.972275	-1.102460	-2.645564
O	-2.159806	-0.819463	2.709494
O	-0.556685	-2.689314	1.096250
O	-0.748039	-1.119765	-0.418012
O	1.022833	0.193533	2.549743
O	1.562005	3.231345	-0.650803
O	-0.406136	3.333359	0.392289
O	6.077921	-0.486716	-0.501967
N	-1.825283	1.328203	0.956209
N	-0.956342	1.121891	2.013098
N	1.050584	1.563502	0.734862
C	-2.359738	-0.986180	1.329903
C	-3.638211	-1.785970	0.996408
C	-2.583389	0.339245	0.624657
C	-4.302029	-0.977764	-0.086386
C	-3.684355	0.265845	-0.270094
C	-1.128667	-1.614995	0.611694
C	-1.613429	0.440862	3.099559
C	-5.404897	-1.319197	-0.842298
C	-4.163617	1.193685	-1.200059
C	-5.870494	-0.395541	-1.769305
C	-5.260662	0.854143	-1.951876
C	0.421921	0.911141	1.802658
C	-0.873027	-3.302399	2.355815
C	2.352564	1.019965	0.392095
C	0.648189	2.769232	0.165915
C	2.430682	0.029870	-0.564531
C	3.487906	1.482623	1.035154
C	3.662251	-0.510700	-0.902810
C	4.716568	0.952486	0.704365
C	4.797926	-0.040336	-0.263667
C	1.271873	4.479418	-1.301294
C	6.341232	-1.454602	-1.410966
H	-3.427913	-2.805415	0.674378
H	-4.261422	-1.837119	1.890277
H	-2.427821	1.078598	3.446037
H	-0.891078	0.262641	3.887997
H	-5.904351	-2.271284	-0.727173
H	-3.683225	2.153235	-1.341568
H	-5.662460	1.535178	-2.688493
H	-0.407558	-2.741720	3.161427
H	-1.946243	-3.371705	2.518317
H	-0.446944	-4.298377	2.294488
H	1.530976	-0.335362	-1.041838
H	3.412149	2.250215	1.793997
H	3.713595	-1.285666	-1.651456
H	5.622356	1.290340	1.188034
H	0.381767	4.381261	-1.918610
H	1.125576	5.261866	-0.560444
H	2.142131	4.686233	-1.914025
H	-1.744276	2.266274	0.543020

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	1.709523
F2	C36	1.335751
F3	C36	1.316828
F4	C36	1.335801
O5	C21	1.427970
O5	C15	1.403937
O6	C27	1.436123
O6	C20	1.310007
O7	C20	1.204336
O8	C26	1.197578
O9	C35	1.437011
O9	C29	1.309823
O10	C29	1.216999
O11	C34	1.376383
O11	C36	1.353667
N12	N13	1.383704
N12	C17	1.289453
N12	H54	1.028234
N13	C21	1.440820
N13	C26	1.410074
N14	C28	1.451921
N14	C26	1.400350
N14	C29	1.392626
C15	C20	1.557809
C15	C16	1.544466
C15	C17	1.517940
C16	C18	1.505422
C16	H38	1.090876
C16	H37	1.089586
C17	C19	1.420596
C18	C19	1.400655
C18	C22	1.379963
C19	C23	1.398361
C21	H39	1.090866
C21	H40	1.084061
C22	C24	1.388979
C22	H41	1.081285
C23	C25	1.372598
C23	H42	1.082376
C24	C25	1.402475
C25	H43	1.080673
C27	H45	1.087659
C27	H44	1.086293
C27	H46	1.085025
C28	C31	1.384406
C28	C30	1.378958
C30	C32	1.386871
C30	H47	1.081983
C31	C33	1.378433
C31	H48	1.082026
C32	C34	1.385462
C32	H49	1.078740
C33	C34	1.389029
C33	H50	1.080987
C35	H51	1.087659
C35	H52	1.087422
C35	H53	1.084233

Total SCF energy

	Value	Units
Total Energy	-2299.71772791	Eh
Nuclear Repulsion	4281.00617403	Eh
Electronic Energy	-6580.72390193	Eh
One Electron Energy	-11646.02281412	Eh
Two Electron Energy	5065.29891218	Eh
Potential Energy	-4591.66764272	Eh
Kinetic Energy	2291.94991481	Eh
Virial Ratio	2.00338917
Dispersion correction	-0.033292949	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.74405	16.19425	-4.54980
y	12.22318	-10.91481	1.30837
z	17.97731	-16.91133	1.06598
μ [Debye]			12.33462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.71772791	Eh
Final Single Point Energy	-2299.7510717
Nuclear Repulsion	4281.00617403	Eh
Zero point vibrational energy	0.39643325	Eh
Dispersion correction	-0.033292949	Eh


Total enthalpy	-2299.32218278	Eh
Final Gibbs free energy	-2299.41382133	Eh

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