Indoxacarb_CONF68_octanol

Title:	Indoxacarb_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346671
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_CONF68_octanol
Cl	-5.395732	0.976230	-1.277137
F	-2.508990	1.745210	1.823313
F	-2.449194	3.372645	0.431210
F	-3.108136	3.720661	2.450313
O	0.597629	-3.026896	0.883351
O	-0.121888	-4.898342	-0.808072
O	-1.015574	-3.440106	-2.247308
O	4.287169	-1.539536	0.618093
O	5.270433	0.434876	-0.950317
O	4.689120	2.323406	0.102482
O	-1.015183	3.366185	2.135510
N	1.147660	-0.795169	-0.614175
N	2.134679	-1.515857	-0.032365
N	3.322010	0.497200	0.153045
C	-0.360260	-2.665234	-0.066832
C	-1.759462	-2.404971	0.534688
C	-0.004726	-1.322253	-0.658466
C	-2.273230	-1.263023	-0.302302
C	-1.237989	-0.627929	-0.988051
C	-0.526155	-3.705405	-1.180273
C	1.899324	-2.894326	0.370050
C	-3.565433	-0.781593	-0.382653
C	-1.468031	0.505245	-1.751475
C	-3.787466	0.347623	-1.160305
C	-2.761572	0.994242	-1.840776
C	3.320188	-0.905968	0.262197
C	-0.252121	-5.962119	-1.758063
C	2.241084	1.264755	0.675443
C	4.482410	1.177316	-0.204640
C	1.679114	2.278568	-0.090041
C	1.730852	0.974681	1.930665
C	0.593725	2.989215	0.387066
C	0.618950	1.658010	2.400392
C	0.062718	2.654405	1.622878
C	6.527561	0.999360	-1.326819
C	-2.243774	3.046612	1.709163
H	-2.407777	-3.281712	0.525887
H	-1.643516	-2.089783	1.575290
H	2.592005	-3.163247	1.162515
H	2.070708	-3.555257	-0.485971
H	-4.377500	-1.261968	0.147406
H	-0.662249	0.996920	-2.280287
H	-2.971782	1.869880	-2.439447
H	0.296093	-5.743250	-2.674392
H	0.176741	-6.839394	-1.282058
H	-1.298822	-6.152064	-1.993918
H	2.068642	2.501547	-1.074656
H	2.180932	0.206118	2.546438
H	0.169423	3.788555	-0.205464
H	0.207985	1.426902	3.374430
H	7.118803	1.275086	-0.453673
H	7.045516	0.220025	-1.878579
H	6.394857	1.869130	-1.969954

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	1.730698
F2	C36	1.333048
F3	C36	1.334788
F4	C36	1.323166
O5	C21	1.405512
O5	C15	1.396853
O6	C27	1.432154
O6	C20	1.313417
O7	C20	1.203527
O8	C26	1.209596
O9	C29	1.314622
O9	C35	1.428554
O10	C29	1.204398
O11	C36	1.339154
O11	C34	1.389710
N12	N13	1.353551
N12	C17	1.267980
N13	C21	1.455165
N13	C26	1.365344
N14	C28	1.424936
N14	C29	1.391770
N14	C26	1.407408
C15	C16	1.545099
C15	C20	1.532719
C15	C17	1.509978
C16	H38	1.093453
C16	C18	1.506172
C16	H37	1.090442
C17	C19	1.453152
C18	C19	1.394747
C18	C22	1.381311
C19	C23	1.385575
C21	H39	1.086336
C21	H40	1.094977
C22	H41	1.082209
C22	C24	1.388946
C23	C25	1.385764
C23	H42	1.081976
C24	C25	1.390545
C25	H43	1.081359
C27	H46	1.089628
C27	H44	1.090000
C27	H45	1.086331
C28	C31	1.385663
C28	C30	1.389098
C30	H47	1.082090
C30	C32	1.382288
C31	C33	1.387050
C31	H48	1.082792
C32	H49	1.081697
C32	C34	1.386109
C33	H50	1.082152
C33	C34	1.380842
C35	H53	1.089832
C35	H51	1.089943
C35	H52	1.086315

Solvation input


CPCM Dielectric	-0.04655598Eh
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	-2299.38369592	Eh
Nuclear Repulsion	4437.69181567	Eh
Electronic Energy	-6737.07551159	Eh
One Electron Energy	-11990.40223088	Eh
Two Electron Energy	5253.32671930	Eh
Potential Energy	-4591.10315033	Eh
Kinetic Energy	2291.71945442	Eh
Virial Ratio	2.00334432
Dispersion correction	-0.034708385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.78045	-30.76240	0.01805
y	-26.58772	24.24840	-2.33933
z	-9.68233	9.18561	-0.49672
μ [Debye]			6.07884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38369592	Eh
Final Single Point Energy	-2299.4184043
CPCM Dielectric	-0.04655598	Eh
Nuclear Repulsion	4437.69181567	Eh
Dispersion correction	-0.034708385	Eh

Report data

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