Indoxacarb_CONF284_water

Title:	Indoxacarb_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346654
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_CONF284_water
Cl	-4.186401	-4.112379	4.284803
F	0.219561	6.952297	-0.573971
F	-0.890383	6.160789	-2.225608
F	0.394296	7.858246	-2.522411
O	1.406794	-3.606848	-0.714715
O	-2.029115	-3.424051	-1.525472
O	-0.356718	-4.412686	-2.635873
O	3.116919	-0.048176	-1.613194
O	2.261983	-0.321149	1.912688
O	0.954616	1.497123	2.072548
O	1.330705	5.945625	-2.220619
N	0.390031	-1.216892	0.151049
N	1.467552	-1.256815	-0.667639
N	1.933006	0.916505	0.090248
C	0.039150	-3.586557	-0.408206
C	-0.373574	-4.630298	0.655922
C	-0.295376	-2.280189	0.262889
C	-1.395774	-3.889421	1.477026
C	-1.329303	-2.515225	1.253127
C	-0.793775	-3.845949	-1.668225
C	1.794589	-2.459718	-1.430450
C	-2.275226	-4.402941	2.411610
C	-2.115626	-1.625158	1.967034
C	-3.071337	-3.504129	3.110101
C	-3.002427	-2.129900	2.903658
C	2.245961	-0.147323	-0.774483
C	-2.951197	-3.678192	-2.594336
C	1.774052	2.204297	-0.489472
C	1.637697	0.736062	1.433471
C	0.967354	2.357058	-1.609023
C	2.428237	3.301703	0.054613
C	0.812421	3.604518	-2.190366
C	2.253045	4.557755	-0.503084
C	1.447510	4.692950	-1.620497
C	1.857729	-0.782615	3.204478
C	0.275807	6.706648	-1.882707
H	-0.746414	-5.562188	0.230744
H	0.498418	-4.873297	1.268399
H	2.871321	-2.514462	-1.565285
H	1.315951	-2.408110	-2.412713
H	-2.336566	-5.466631	2.599956
H	-2.053594	-0.558563	1.796570
H	-3.636774	-1.460543	3.468029
H	-3.043093	-4.746007	-2.788231
H	-3.906260	-3.286747	-2.258186
H	-2.644893	-3.161618	-3.503049
H	0.450563	1.507736	-2.036902
H	3.079049	3.185105	0.911039
H	0.203932	3.715672	-3.077453
H	2.764459	5.414068	-0.084102
H	2.399789	-1.708558	3.370171
H	2.121921	-0.065676	3.980675
H	0.786337	-0.981754	3.234781

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	1.730104
F2	C36	1.332778
F3	C36	1.332495
F4	C36	1.322664
O5	C21	1.406616
O5	C15	1.401717
O6	C20	1.313180
O6	C27	1.434327
O7	C20	1.203558
O8	C26	1.213192
O9	C29	1.317982
O9	C35	1.430068
O10	C29	1.205916
O11	C34	1.393910
O11	C36	1.343931
N12	C17	1.269997
N12	N13	1.353845
N13	C26	1.359525
N13	C21	1.461441
N14	C29	1.387089
N14	C28	1.421179
N14	C26	1.406211
C15	C20	1.532546
C15	C16	1.546643
C15	C17	1.506278
C16	H37	1.090048
C16	C18	1.505989
C16	H38	1.092953
C17	C19	1.450799
C18	C22	1.382239
C18	C19	1.393902
C19	C23	1.385708
C21	H40	1.093891
C21	H39	1.086522
C22	H41	1.081977
C22	C24	1.389081
C23	H42	1.081911
C23	C25	1.385079
C24	C25	1.391356
C25	H43	1.081180
C27	H45	1.085528
C27	H44	1.089160
C27	H46	1.089234
C28	C31	1.388628
C28	C30	1.388341
C30	C32	1.384962
C30	H47	1.082359
C31	H48	1.081950
C31	C33	1.385419
C32	C34	1.383030
C32	H49	1.081452
C33	C34	1.384116
C33	H50	1.081833
C35	H52	1.089165
C35	H53	1.090163
C35	H51	1.085658

Solvation input


CPCM Dielectric	-0.05665455Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.38011470	Eh
Nuclear Repulsion	4182.99437022	Eh
Electronic Energy	-6482.37448492	Eh
One Electron Energy	-11479.89690147	Eh
Two Electron Energy	4997.52241655	Eh
Potential Energy	-4591.04442414	Eh
Kinetic Energy	2291.66430944	Eh
Virial Ratio	2.00336690
Dispersion correction	-0.031336987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15259	-5.77179	-1.61919
y	-35.57650	32.99115	-2.58535
z	1.70439	-0.94817	0.75622
μ [Debye]			7.98856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.3801147	Eh
Final Single Point Energy	-2299.41145168
CPCM Dielectric	-0.05665455	Eh
Nuclear Repulsion	4182.99437022	Eh
Dispersion correction	-0.031336987	Eh

Report data

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