Indoxacarb_CONF414_octanol

Title:	Indoxacarb_CONF414_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346676
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_CONF414_octanol
Cl	-4.599500	-3.009130	4.251293
F	-2.308060	3.777699	-2.067999
F	-0.975568	3.589715	-3.733329
F	-1.776998	5.521032	-3.211354
O	0.513410	-3.094169	-1.343997
O	-0.396158	-0.727290	-1.956232
O	-2.434992	-1.319415	-1.260623
O	3.642283	-0.824125	-1.508138
O	3.928218	-0.531553	1.727727
O	3.204074	1.554633	2.159137
O	-0.274673	4.679389	-1.923783
N	1.116468	-1.331802	0.847406
N	1.927087	-1.573821	-0.237754
N	2.809384	0.542974	0.157710
C	-0.507809	-2.599300	-0.528704
C	-1.512480	-3.627166	0.004260
C	-0.012129	-1.906294	0.728832
C	-1.954578	-3.006366	1.300191
C	-1.055269	-2.028597	1.727270
C	-1.245279	-1.483543	-1.300369
C	1.805583	-2.885653	-0.830873
C	-3.057594	-3.322776	2.071120
C	-1.223355	-1.365777	2.934415
C	-3.225429	-2.641899	3.268428
C	-2.326057	-1.674644	3.710198
C	2.865734	-0.669009	-0.597937
C	-0.919817	0.394895	-2.673629
C	2.017249	1.601329	-0.364783
C	3.304055	0.597682	1.431601
C	0.833654	1.966164	0.265595
C	2.425137	2.256531	-1.518608
C	0.061646	2.993489	-0.249713
C	1.643052	3.268193	-2.054536
C	0.471819	3.624373	-1.411731
C	4.451169	-0.662586	3.049792
C	-1.312919	4.384403	-2.718181
H	-2.329435	-3.838945	-0.683640
H	-0.989847	-4.567128	0.201171
H	2.035024	-3.624156	-0.054702
H	2.509262	-2.990821	-1.651075
H	-3.765877	-4.076978	1.754366
H	-0.518115	-0.614383	3.264930
H	-2.490393	-1.165466	4.649840
H	-1.561864	0.067908	-3.491598
H	-1.477156	1.058602	-2.015657
H	-0.055031	0.910754	-3.078551
H	0.508710	1.456105	1.161453
H	3.354367	1.985108	-2.001126
H	-0.845490	3.294589	0.256735
H	1.960453	3.786365	-2.949845
H	3.660136	-0.596271	3.796679
H	4.900400	-1.650724	3.092095
H	5.213973	0.087911	3.254652

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	1.728859
F2	C36	1.334591
F3	C36	1.332614
F4	C36	1.323070
O5	C21	1.405876
O5	C15	1.397314
O6	C27	1.431145
O6	C20	1.312662
O7	C20	1.201638
O8	C26	1.206464
O9	C35	1.427762
O9	C29	1.323798
O10	C29	1.206259
O11	C36	1.340164
O11	C34	1.390146
N12	C17	1.271940
N12	N13	1.375954
N13	C21	1.444803
N13	C26	1.352581
N14	C29	1.367659
N14	C28	1.421475
N14	C26	1.429364
C15	C20	1.544099
C15	C16	1.532946
C15	C17	1.518997
C16	C18	1.503423
C16	H37	1.088794
C16	H38	1.093365
C17	C19	1.449130
C18	C19	1.395416
C18	C22	1.382422
C19	C23	1.387365
C21	H39	1.095660
C21	H40	1.085797
C22	H41	1.082044
C22	C24	1.387555
C23	C25	1.383181
C23	H42	1.082218
C24	C25	1.392700
C25	H43	1.081294
C27	H46	1.085324
C27	H45	1.088146
C27	H44	1.090054
C28	C31	1.388155
C28	C30	1.389740
C30	C32	1.384534
C30	H47	1.080884
C31	H48	1.081648
C31	C33	1.386483
C32	C34	1.384392
C32	H49	1.081687
C33	C34	1.382696
C33	H50	1.082046
C35	H53	1.089534
C35	H52	1.086285
C35	H51	1.089941

Solvation input


CPCM Dielectric	-0.04297553Eh
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	-2299.38140529	Eh
Nuclear Repulsion	4385.79345577	Eh
Electronic Energy	-6685.17486106	Eh
One Electron Energy	-11885.25949924	Eh
Two Electron Energy	5200.08463818	Eh
Potential Energy	-4591.10777897	Eh
Kinetic Energy	2291.72637368	Eh
Virial Ratio	2.00334029
Dispersion correction	-0.035518187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.90249	-20.86283	0.03967
y	-17.94863	15.97941	-1.96923
z	7.63816	-6.98325	0.65491
μ [Debye]			5.27589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38140529	Eh
Final Single Point Energy	-2299.41692348
CPCM Dielectric	-0.04297553	Eh
Nuclear Repulsion	4385.79345577	Eh
Dispersion correction	-0.035518187	Eh

Report data

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