Indoxacarb_CONF253_octanol

Title:	Indoxacarb_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346692
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_octanol
Cl	-5.457937	-4.938458	2.701482
F	3.716851	6.443250	-1.127725
F	3.567352	6.287355	1.002151
F	2.919024	8.087319	0.013313
O	1.605909	-3.320356	1.083953
O	-0.709560	-3.799262	-1.554982
O	1.502129	-4.141524	-1.519677
O	2.853696	0.278757	-0.397123
O	-1.340586	1.351775	-1.587217
O	-0.438267	-0.644465	-2.061739
O	1.694714	6.334478	-0.200268
N	-0.086146	-1.185877	0.660492
N	1.216277	-1.127942	0.245973
N	0.685283	0.895924	-0.791024
C	0.349518	-3.570369	0.521600
C	-0.387171	-4.727570	1.231527
C	-0.523413	-2.371544	0.775163
C	-1.763378	-4.174438	1.481645
C	-1.819150	-2.801480	1.250647
C	0.468738	-3.862625	-0.974667
C	2.213126	-2.123664	0.672765
C	-2.881861	-4.852797	1.930818
C	-2.981743	-2.075592	1.469902
C	-4.041457	-4.119439	2.140571
C	-4.106339	-2.746296	1.916050
C	1.672643	0.014894	-0.323035
C	-0.774561	-4.071815	-2.958554
C	0.948714	2.288499	-0.650141
C	-0.394027	0.436796	-1.532416
C	1.023599	2.837683	0.621349
C	1.137857	3.084629	-1.770951
C	1.303804	4.185632	0.779645
C	1.396224	4.436831	-1.622071
C	1.483875	4.968319	-0.346849
C	-2.493912	1.045355	-2.372739
C	2.956431	6.768284	-0.081154
H	-0.398103	-5.654798	0.657647
H	0.116246	-4.941088	2.177716
H	2.769252	-1.747008	1.533623
H	2.906069	-2.286443	-0.155112
H	-2.856469	-5.918849	2.114806
H	-3.019011	-1.009351	1.287806
H	-5.029202	-2.208746	2.085841
H	-0.484448	-5.100402	-3.171600
H	-1.812273	-3.923312	-3.241921
H	-0.142449	-3.388573	-3.524531
H	0.858908	2.216341	1.492281
H	1.087230	2.654417	-2.762993
H	1.350794	4.619569	1.769589
H	1.523400	5.066584	-2.492542
H	-3.135459	1.919275	-2.305653
H	-2.232078	0.869990	-3.415953
H	-3.022551	0.178710	-1.976146

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	1.729690
F2	C36	1.333865
F3	C36	1.333442
F4	C36	1.322942
O5	C21	1.403517
O5	C15	1.399023
O6	C27	1.431267
O6	C20	1.314978
O7	C20	1.201132
O8	C26	1.212435
O9	C29	1.317636
O9	C35	1.428670
O10	C29	1.204685
O11	C36	1.339517
O11	C34	1.390083
N12	C17	1.268920
N12	N13	1.368023
N13	C21	1.472183
N13	C26	1.355771
N14	C28	1.424257
N14	C26	1.403605
N14	C29	1.387577
C15	C20	1.529196
C15	C16	1.544610
C15	C17	1.504488
C16	H38	1.092837
C16	C18	1.504148
C16	H37	1.090509
C17	C19	1.445636
C18	C19	1.393372
C18	C22	1.383088
C19	C23	1.388023
C21	H40	1.091809
C21	H39	1.091889
C22	H41	1.082111
C22	C24	1.387974
C23	C25	1.383332
C23	H42	1.082321
C24	C25	1.392889
C25	H43	1.081418
C27	H44	1.089746
C27	H45	1.085908
C27	H46	1.089365
C28	C31	1.387737
C28	C30	1.387046
C30	C32	1.385835
C30	H47	1.082456
C31	H48	1.082494
C31	C33	1.384691
C32	H49	1.081896
C32	C34	1.383479
C33	H50	1.081888
C33	C34	1.384324
C35	H52	1.089773
C35	H51	1.086195
C35	H53	1.089871

Solvation input


CPCM Dielectric	-0.04442091Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.38611861	Eh
Nuclear Repulsion	4185.95502910	Eh
Electronic Energy	-6485.34114771	Eh
One Electron Energy	-11487.20809283	Eh
Two Electron Energy	5001.86694512	Eh
Potential Energy	-4591.09991703	Eh
Kinetic Energy	2291.71379842	Eh
Virial Ratio	2.00334785
Dispersion correction	-0.031395816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.08057	10.04683	-3.03374
y	-29.80589	28.89217	-0.91373
z	-13.18497	13.05519	-0.12978
μ [Debye]			8.06008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38611861	Eh
Final Single Point Energy	-2299.41751443
CPCM Dielectric	-0.04442091	Eh
Nuclear Repulsion	4185.9550291	Eh
Dispersion correction	-0.031395816	Eh

Report data

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