Indoxacarb_CONF1_gas

Title:	Indoxacarb_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346768
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_CONF1_gas
Cl	-5.337253	-1.073239	2.836521
F	-2.174265	2.199910	-2.173988
F	-2.920067	4.165769	-1.718512
F	-2.449604	2.787301	-0.131475
O	0.907070	-3.508817	-0.483051
O	-1.489889	-1.378503	-2.022296
O	-0.006585	-2.767855	-2.956716
O	4.316890	-1.363362	-0.696660
O	5.080921	-0.053918	1.593663
O	4.586151	2.107785	1.259158
O	-0.842014	3.765443	-1.324071
N	1.119389	-0.993578	0.553971
N	2.151490	-1.524764	-0.139523
N	3.318438	0.456302	0.320940
C	-0.230573	-2.703556	-0.550055
C	-1.470328	-3.387112	0.070146
C	-0.019937	-1.508232	0.342371
C	-2.125305	-2.280502	0.855123
C	-1.257488	-1.205675	1.032191
C	-0.538265	-2.295404	-1.994345
C	2.089152	-2.841174	-0.802843
C	-3.389428	-2.257134	1.410024
C	-1.631654	-0.090314	1.763191
C	-3.759839	-1.133997	2.138846
C	-2.898999	-0.056061	2.318930
C	3.344516	-0.861675	-0.195400
C	-1.927761	-0.931468	-3.302453
C	2.305425	1.353748	-0.100706
C	4.381638	0.941215	1.074247
C	1.942898	1.397222	-1.438176
C	1.639196	2.154201	0.819130
C	0.878380	2.184306	-1.850966
C	0.595406	2.961063	0.409828
C	0.205512	2.950878	-0.919670
C	6.244544	0.302926	2.325756
C	-2.071593	3.231650	-1.330653
H	-2.130609	-3.845623	-0.667185
H	-1.126814	-4.182078	0.737212
H	2.905996	-3.458384	-0.432294
H	2.213237	-2.708422	-1.881042
H	-4.078899	-3.081657	1.286722
H	-0.951518	0.741978	1.883806
H	-3.227585	0.804385	2.884578
H	-1.134643	-0.394681	-3.822706
H	-2.257194	-1.762829	-3.924749
H	-2.759656	-0.261131	-3.115246
H	2.487194	0.812244	-2.168980
H	1.918350	2.131241	1.862500
H	0.596325	2.215703	-2.894413
H	0.080962	3.591622	1.122536
H	6.695957	-0.635116	2.635502
H	6.950977	0.858752	1.709499
H	5.998591	0.898500	3.204934

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	1.725884
F2	C36	1.336504
F3	C36	1.320197
F4	C36	1.333554
O5	C21	1.394752
O5	C15	1.395409
O6	C20	1.321770
O6	C27	1.424912
O7	C20	1.196684
O8	C26	1.203521
O9	C35	1.420323
O9	C29	1.322528
O10	C29	1.198709
O11	C36	1.340464
O11	C34	1.387216
N12	N13	1.352156
N12	C17	1.267954
N13	C26	1.366060
N13	C21	1.475403
N14	C26	1.415751
N14	C28	1.417530
N14	C29	1.390326
C15	C17	1.506516
C15	C16	1.545604
C15	C20	1.532069
C16	H37	1.090807
C16	C18	1.506575
C16	H38	1.093138
C17	C19	1.448767
C18	C19	1.392736
C18	C22	1.380749
C19	C23	1.385060
C21	H40	1.093404
C21	H39	1.088802
C22	C24	1.389181
C22	H41	1.081856
C23	H42	1.081593
C23	C25	1.384262
C24	C25	1.391194
C25	H43	1.080876
C27	H44	1.089881
C27	H46	1.084642
C27	H45	1.089468
C28	C31	1.389491
C28	C30	1.386413
C30	C32	1.386757
C30	H47	1.082835
C31	H48	1.080312
C31	C33	1.381323
C32	C34	1.381194
C32	H49	1.081352
C33	C34	1.385527
C33	H50	1.081762
C35	H52	1.089845
C35	H51	1.086112
C35	H53	1.090025

Total SCF energy

	Value	Units
Total Energy	-2299.35425286	Eh
Nuclear Repulsion	4449.03183249	Eh
Electronic Energy	-6748.38608535	Eh
One Electron Energy	-12011.64811666	Eh
Two Electron Energy	5263.26203131	Eh
Potential Energy	-4591.17051529	Eh
Kinetic Energy	2291.81626243	Eh
Virial Ratio	2.00328909
Dispersion correction	-0.034591794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.79045	-26.56411	-0.77366
y	-14.82826	14.27220	-0.55606
z	-1.25526	1.54393	0.28867
μ [Debye]			2.53044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35425286	Eh
Final Single Point Energy	-2299.38884466
Nuclear Repulsion	4449.03183249	Eh
Dispersion correction	-0.034591794	Eh

Report data

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