Indoxacarb_CONF256_octanol

Title:	Indoxacarb_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346691
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_CONF256_octanol
Cl	-5.528098	-0.929523	2.668277
F	-2.303909	1.793554	-1.667008
F	-3.027705	3.823456	-1.599262
F	-2.426777	2.821069	0.208396
O	0.740405	-3.334258	-0.867208
O	0.236939	-1.515407	-2.610287
O	-1.930042	-1.488173	-2.077700
O	4.297794	-1.713841	-0.268351
O	5.283399	0.111262	1.420776
O	4.722071	2.099351	0.563492
O	-0.923496	3.499833	-1.289296
N	1.061073	-1.013443	0.770861
N	2.073771	-1.646003	0.095753
N	3.348779	0.304655	0.286128
C	-0.366823	-2.541535	-0.561284
C	-1.589473	-3.269029	0.023969
C	-0.086362	-1.475793	0.482093
C	-2.249583	-2.185709	0.831380
C	-1.351231	-1.156844	1.117982
C	-0.790630	-1.788215	-1.839247
C	1.889044	-3.069477	-0.106508
C	-3.544825	-2.133466	1.309392
C	-1.720373	-0.065351	1.889431
C	-3.908793	-1.029834	2.069767
C	-3.019084	-0.000568	2.364903
C	3.313044	-1.077257	0.029160
C	-0.038165	-0.867784	-3.856353
C	2.296024	1.170289	-0.136768
C	4.509965	0.927333	0.742110
C	1.670366	1.987948	0.795411
C	1.891474	1.177220	-1.459716
C	0.604191	2.780068	0.416842
C	0.805884	1.952676	-1.843811
C	0.164597	2.726168	-0.896819
C	6.532228	0.634350	1.877046
C	-2.143581	2.983631	-1.086596
H	-2.236905	-3.716315	-0.728828
H	-1.242238	-4.068126	0.685151
H	1.815516	-3.544117	0.879349
H	2.737386	-3.481892	-0.643312
H	-4.254576	-2.922103	1.097024
H	-1.017849	0.727419	2.110679
H	-3.340987	0.845426	2.956736
H	-0.596260	-1.530765	-4.518554
H	-0.596872	0.056857	-3.719312
H	0.928556	-0.649198	-4.300870
H	1.992805	1.979990	1.828325
H	2.406791	0.570269	-2.193181
H	0.116712	3.418658	1.141363
H	0.477310	1.961811	-2.874318
H	7.150417	0.970548	1.044626
H	6.387637	1.453467	2.581113
H	7.028608	-0.189808	2.381318

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	1.729285
F2	C36	1.333742
F3	C36	1.322803
F4	C36	1.335526
O5	C21	1.402906
O5	C15	1.395691
O6	C20	1.313326
O6	C27	1.431006
O7	C20	1.202142
O8	C26	1.209746
O9	C29	1.313301
O9	C35	1.428768
O10	C29	1.204375
O11	C34	1.391597
O11	C36	1.340209
N12	N13	1.371663
N12	C17	1.270339
N13	C26	1.365176
N13	C21	1.449590
N14	C26	1.406055
N14	C29	1.394274
N14	C28	1.427045
C15	C17	1.517597
C15	C20	1.542820
C15	C16	1.538389
C16	H37	1.089007
C16	C18	1.503742
C16	H38	1.093750
C17	C19	1.451198
C18	C19	1.395615
C18	C22	1.381621
C19	C23	1.386635
C21	H40	1.085324
C21	H39	1.096633
C22	C24	1.388757
C22	H41	1.082033
C23	H42	1.082116
C23	C25	1.384529
C24	C25	1.392148
C25	H43	1.081478
C27	H45	1.088988
C27	H44	1.090653
C27	H46	1.086243
C28	C31	1.383438
C28	C30	1.388874
C30	H47	1.082101
C30	C32	1.381122
C31	H48	1.082549
C31	C33	1.388296
C32	C34	1.386309
C32	H49	1.081833
C33	C34	1.380700
C33	H50	1.081660
C35	H52	1.089757
C35	H51	1.090004
C35	H53	1.086241

Solvation input


CPCM Dielectric	-0.04664563Eh
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	-2299.38047316	Eh
Nuclear Repulsion	4501.45860401	Eh
Electronic Energy	-6800.83907717	Eh
One Electron Energy	-12117.63416395	Eh
Two Electron Energy	5316.79508679	Eh
Potential Energy	-4591.09914153	Eh
Kinetic Energy	2291.71866837	Eh
Virial Ratio	2.00334326
Dispersion correction	-0.036455310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.51776	-31.17218	0.34558
y	-14.16232	12.95722	-1.20510
z	-2.82039	3.23458	0.41419
μ [Debye]			3.35599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38047316	Eh
Final Single Point Energy	-2299.41692847
CPCM Dielectric	-0.04664563	Eh
Nuclear Repulsion	4501.45860401	Eh
Dispersion correction	-0.036455310	Eh

Report data

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