Indoxacarb_CONF208_water

Title:	Indoxacarb_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346665
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_CONF208_water
Cl	-5.698580	-4.349199	2.064180
F	0.503030	6.961046	-0.903104
F	1.792910	8.190781	0.306953
F	0.543016	6.692226	1.219481
O	1.648578	-3.417692	1.360205
O	-0.376916	-3.888706	-1.511165
O	1.760328	-4.461914	-1.169186
O	3.377116	-0.029660	-0.158112
O	-0.587132	1.193062	-1.884457
O	0.340260	-0.828032	-2.179574
O	2.344689	6.129359	0.034641
N	0.214637	-1.184321	0.627359
N	1.562813	-1.239245	0.405321
N	1.316191	0.727551	-0.822049
C	0.445977	-3.606196	0.663973
C	-0.472952	-4.640539	1.350638
C	-0.337493	-2.325079	0.729525
C	-1.816930	-3.966675	1.360756
C	-1.719349	-2.614548	1.038141
C	0.707313	-4.027767	-0.782061
C	2.414058	-2.323333	0.925560
C	-3.041848	-4.521286	1.683541
C	-2.832632	-1.785521	1.039652
C	-4.150201	-3.685907	1.673173
C	-4.062934	-2.331890	1.357880
C	2.172882	-0.188555	-0.187654
C	-0.313600	-4.287418	-2.886703
C	1.569184	2.111520	-0.616510
C	0.330689	0.272070	-1.680940
C	1.564965	2.611898	0.677855
C	1.839230	2.947905	-1.691190
C	1.823417	3.953878	0.905275
C	2.067594	4.296492	-1.474351
C	2.056549	4.781684	-0.178259
C	-1.626236	0.875043	-2.815792
C	1.305064	6.970173	0.160752
H	-0.484598	-5.611518	0.855312
H	-0.121220	-4.803272	2.372026
H	2.968315	-1.971933	1.796489
H	3.121578	-2.605465	0.143167
H	-3.134271	-5.569008	1.937101
H	-2.751617	-0.736721	0.786570
H	-4.950001	-1.713873	1.357175
H	-1.288889	-4.060482	-3.305167
H	0.451748	-3.729214	-3.423506
H	-0.120541	-5.355609	-2.973241
H	1.355987	1.958382	1.515203
H	1.871866	2.554647	-2.698761
H	1.841749	4.338538	1.915770
H	2.277360	4.954619	-2.306730
H	-1.220764	0.654736	-3.802280
H	-2.222493	0.034144	-2.464348
H	-2.250231	1.761462	-2.872608

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	1.729254
F2	C36	1.332341
F3	C36	1.322593
F4	C36	1.333746
O5	C15	1.402327
O5	C21	1.404456
O6	C27	1.433557
O6	C20	1.313957
O7	C20	1.202992
O8	C26	1.215031
O9	C29	1.316070
O9	C35	1.431174
O10	C29	1.207871
O11	C36	1.343016
O11	C34	1.394482
N12	C17	1.271461
N12	N13	1.367441
N13	C21	1.473266
N13	C26	1.351944
N14	C28	1.421838
N14	C26	1.405570
N14	C29	1.384330
C15	C20	1.528736
C15	C16	1.544605
C15	C17	1.503124
C16	C18	1.503487
C16	H38	1.092443
C16	H37	1.090084
C17	C19	1.445186
C18	C22	1.382826
C18	C19	1.393503
C19	C23	1.388052
C21	H39	1.090505
C21	H40	1.091935
C22	H41	1.081922
C22	C24	1.387952
C23	C25	1.383268
C23	H42	1.081941
C24	C25	1.392978
C25	H43	1.081126
C27	H46	1.088941
C27	H44	1.085265
C27	H45	1.088810
C28	C31	1.388309
C28	C30	1.387724
C30	C32	1.385434
C30	H47	1.082546
C31	H48	1.082089
C31	C33	1.384867
C32	H49	1.081388
C32	C34	1.383351
C33	H50	1.081660
C33	C34	1.383975
C35	H51	1.089083
C35	H53	1.085512
C35	H52	1.089103

Solvation input


CPCM Dielectric	-0.05405170Eh
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	-2299.37745037	Eh
Nuclear Repulsion	4203.45451994	Eh
Electronic Energy	-6502.83197032	Eh
One Electron Energy	-11522.09805800	Eh
Two Electron Energy	5019.26608768	Eh
Potential Energy	-4591.06294037	Eh
Kinetic Energy	2291.68549000	Eh
Virial Ratio	2.00335646
Dispersion correction	-0.031638786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75462	-3.58305	-2.82843
y	-33.02843	32.13588	-0.89255
z	-13.98845	13.58935	-0.39911
μ [Debye]			7.60671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37745037	Eh
Final Single Point Energy	-2299.40908916
CPCM Dielectric	-0.0540517	Eh
Nuclear Repulsion	4203.45451994	Eh
Dispersion correction	-0.031638786	Eh

Report data

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