Indoxacarb_CONF27_octanol

Title:	Indoxacarb_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346688
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_CONF27_octanol
Cl	-5.380565	0.764811	-1.178481
F	-2.460747	3.167775	0.137608
F	-3.088330	4.034029	2.000199
F	-2.473032	1.967661	1.911481
O	0.659727	-3.008882	1.225280
O	-1.119608	-3.649784	-1.769919
O	-0.021849	-5.052820	-0.419731
O	4.307776	-1.478566	0.851834
O	5.298678	0.337074	-0.890933
O	4.678763	2.306092	-0.027487
O	-0.992870	3.619135	1.751409
N	1.168007	-0.921225	-0.476214
N	2.167510	-1.562876	0.170407
N	3.322557	0.480460	0.158825
C	-0.309802	-2.755081	0.253637
C	-1.702753	-2.442866	0.846570
C	0.025780	-1.473292	-0.472943
C	-2.235467	-1.382731	-0.079532
C	-1.217730	-0.817977	-0.847331
C	-0.446300	-3.960840	-0.684405
C	1.956924	-2.903964	0.695216
C	-3.528856	-0.907193	-0.171197
C	-1.467908	0.234269	-1.712686
C	-3.770974	0.142201	-1.048209
C	-2.763837	0.714003	-1.817098
C	3.336903	-0.902379	0.417353
C	-1.395409	-4.695426	-2.708490
C	2.231968	1.297246	0.579627
C	4.487747	1.135470	-0.233903
C	1.675599	2.206473	-0.311048
C	1.724555	1.178100	1.862919
C	0.600882	2.985550	0.073372
C	0.625620	1.934735	2.246459
C	0.076723	2.827178	1.346504
C	6.558808	0.878405	-1.290857
C	-2.227046	3.194161	1.450585
H	-2.348469	-3.317911	0.928787
H	-1.570559	-2.035067	1.852221
H	2.657044	-3.090096	1.504867
H	2.136273	-3.634659	-0.099957
H	-4.325637	-1.330932	0.425997
H	-0.676462	0.671662	-2.306680
H	-2.989384	1.527829	-2.492390
H	-1.943147	-5.513784	-2.242586
H	-2.010486	-4.244488	-3.482113
H	-0.475508	-5.074655	-3.152714
H	2.064372	2.292779	-1.317281
H	2.170641	0.491709	2.571669
H	0.177316	3.703451	-0.616324
H	0.223905	1.841652	3.246704
H	7.092650	0.059963	-1.765136
H	6.432288	1.689640	-2.007602
H	7.131702	1.231810	-0.433625

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	1.730722
F2	C36	1.333874
F3	C36	1.322597
F4	C36	1.333130
O5	C21	1.405239
O5	C15	1.395884
O6	C20	1.314702
O6	C27	1.431904
O7	C20	1.201096
O8	C26	1.209694
O9	C29	1.314052
O9	C35	1.428603
O10	C29	1.203931
O11	C36	1.339510
O11	C34	1.391105
N12	C17	1.268649
N12	N13	1.352346
N13	C21	1.455434
N13	C26	1.365547
N14	C29	1.393177
N14	C26	1.406871
N14	C28	1.426043
C15	C17	1.511131
C15	C16	1.545756
C15	C20	1.533757
C16	H38	1.093211
C16	C18	1.505103
C16	H37	1.090602
C17	C19	1.454621
C18	C22	1.381084
C18	C19	1.394364
C19	C23	1.385153
C21	H39	1.086438
C21	H40	1.094706
C22	C24	1.388884
C22	H41	1.082153
C23	C25	1.385813
C23	H42	1.081910
C24	C25	1.390134
C25	H43	1.081297
C27	H45	1.086350
C27	H44	1.089400
C27	H46	1.089664
C28	C31	1.385100
C28	C30	1.389080
C30	C32	1.381939
C30	H47	1.082173
C31	C33	1.388257
C31	H48	1.082798
C32	C34	1.385889
C32	H49	1.081883
C33	C34	1.381181
C33	H50	1.081910
C35	H51	1.086175
C35	H52	1.089877
C35	H53	1.089931

Solvation input


CPCM Dielectric	-0.04582099Eh
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	-2299.38447850	Eh
Nuclear Repulsion	4443.77245260	Eh
Electronic Energy	-6743.15693110	Eh
One Electron Energy	-12002.06079727	Eh
Two Electron Energy	5258.90386617	Eh
Potential Energy	-4591.11019033	Eh
Kinetic Energy	2291.72571183	Eh
Virial Ratio	2.00334192
Dispersion correction	-0.034699716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.87332	-28.78730	-0.91398
y	-23.57751	22.44645	-1.13106
z	-11.32529	9.65425	-1.67105
μ [Debye]			5.63056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.3844785	Eh
Final Single Point Energy	-2299.41917822
CPCM Dielectric	-0.04582099	Eh
Nuclear Repulsion	4443.7724526	Eh
Dispersion correction	-0.034699716	Eh

Report data

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