Indoxacarb_CONF253_water

Title:	Indoxacarb_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346659
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_CONF253_water
Cl	-5.551838	-4.968802	2.469649
F	3.458378	6.669495	-1.479384
F	3.792494	6.331850	0.610235
F	2.846190	8.153644	-0.044735
O	1.578886	-3.333567	1.148206
O	-0.660572	-3.748980	-1.564591
O	1.529212	-4.202618	-1.446019
O	2.875902	0.235532	-0.352963
O	-1.349628	1.324240	-1.446648
O	-0.413546	-0.635344	-2.007681
O	1.697329	6.342558	-0.150853
N	-0.093285	-1.188339	0.714247
N	1.219818	-1.126341	0.332733
N	0.715719	0.893335	-0.730108
C	0.332780	-3.576665	0.551867
C	-0.424525	-4.736793	1.233434
C	-0.540674	-2.376556	0.794583
C	-1.807617	-4.184612	1.435505
C	-1.853301	-2.808316	1.219736
C	0.489183	-3.870261	-0.940341
C	2.205098	-2.146415	0.732690
C	-2.943360	-4.870160	1.825531
C	-3.025642	-2.085900	1.398251
C	-4.111493	-4.139863	1.992515
C	-4.167792	-2.763497	1.785863
C	1.687484	-0.002084	-0.258541
C	-0.693451	-4.031318	-2.969093
C	0.995430	2.283409	-0.600519
C	-0.379964	0.433981	-1.449603
C	1.218237	2.814311	0.662424
C	1.050219	3.100499	-1.721921
C	1.498377	4.163146	0.808569
C	1.301602	4.455584	-1.581310
C	1.524213	4.969068	-0.315407
C	-2.523084	1.008836	-2.203132
C	2.932516	6.852457	-0.266693
H	-0.414889	-5.662332	0.657561
H	0.045296	-4.950619	2.196203
H	2.783699	-1.788625	1.585493
H	2.878677	-2.317274	-0.109262
H	-2.924538	-5.938626	1.994103
H	-3.058380	-1.018100	1.227021
H	-5.098075	-2.229589	1.921716
H	-0.459660	-5.077703	-3.161125
H	-1.709569	-3.822963	-3.289527
H	-0.001400	-3.392183	-3.515664
H	1.166384	2.179879	1.537984
H	0.894220	2.688040	-2.710434
H	1.659408	4.582973	1.792492
H	1.312028	5.097709	-2.451586
H	-3.181018	1.865613	-2.095372
H	-2.289120	0.862387	-3.256770
H	-3.016354	0.121856	-1.806769

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	1.728985
F2	C36	1.334401
F3	C36	1.334015
F4	C36	1.322802
O5	C21	1.405036
O5	C15	1.402675
O6	C27	1.432976
O6	C20	1.313900
O7	C20	1.203259
O8	C26	1.215613
O9	C29	1.316365
O9	C35	1.431344
O10	C29	1.206663
O11	C34	1.394103
O11	C36	1.341306
N12	C17	1.272191
N12	N13	1.368808
N13	C21	1.473531
N13	C26	1.353614
N14	C28	1.423846
N14	C26	1.403025
N14	C29	1.388957
C15	C20	1.528838
C15	C16	1.544002
C15	C17	1.504026
C16	H38	1.092418
C16	C18	1.502891
C16	H37	1.090112
C17	C19	1.445739
C18	C19	1.393856
C18	C22	1.382754
C19	C23	1.388573
C21	H40	1.091689
C21	H39	1.090901
C22	H41	1.081846
C22	C24	1.387715
C23	C25	1.383433
C23	H42	1.081937
C24	C25	1.392931
C25	H43	1.081175
C27	H44	1.089246
C27	H45	1.085627
C27	H46	1.089113
C28	C31	1.388589
C28	C30	1.387993
C30	C32	1.385349
C30	H47	1.082496
C31	H48	1.082412
C31	C33	1.385359
C32	H49	1.081800
C32	C34	1.383293
C33	C34	1.384100
C33	H50	1.081579
C35	H52	1.089192
C35	H51	1.085613
C35	H53	1.089565

Solvation input


CPCM Dielectric	-0.05469739Eh
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	-2299.37760437	Eh
Nuclear Repulsion	4184.61811975	Eh
Electronic Energy	-6483.99572412	Eh
One Electron Energy	-11484.61175038	Eh
Two Electron Energy	5000.61602626	Eh
Potential Energy	-4591.03391559	Eh
Kinetic Energy	2291.65631121	Eh
Virial Ratio	2.00336931
Dispersion correction	-0.031552638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67049	9.38409	-3.28641
y	-30.28170	29.30119	-0.98051
z	-11.39535	11.35386	-0.04149
μ [Debye]			8.71788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37760437	Eh
Final Single Point Energy	-2299.40915701
CPCM Dielectric	-0.05469739	Eh
Nuclear Repulsion	4184.61811975	Eh
Dispersion correction	-0.031552638	Eh

Report data

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