Indoxacarb_CONF319_octanol

Title:	Indoxacarb_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346682
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_CONF319_octanol
Cl	-5.876175	-4.493376	1.944153
F	1.942783	8.216155	0.277736
F	0.364983	6.930480	-0.432115
F	2.228953	7.012070	-1.483664
O	1.458268	-3.502270	1.444373
O	-0.471474	-3.867382	-1.512879
O	1.711108	-4.231479	-1.172827
O	3.238197	-0.029524	0.258800
O	-0.322367	1.360633	-2.020785
O	0.327978	-0.785337	-2.027632
O	2.181920	6.097508	0.546849
N	0.044209	-1.224510	0.756814
N	1.399770	-1.287195	0.574419
N	1.249511	0.733243	-0.586294
C	0.290786	-3.640323	0.688223
C	-0.644598	-4.724564	1.263874
C	-0.505074	-2.367679	0.804911
C	-1.988988	-4.053162	1.303194
C	-1.890731	-2.682050	1.074690
C	0.615796	-3.940099	-0.775967
C	2.216775	-2.352577	1.175442
C	-3.215637	-4.630774	1.574931
C	-3.006319	-1.857656	1.127300
C	-4.326568	-3.799910	1.613113
C	-4.238285	-2.426820	1.395839
C	2.049636	-0.200412	0.095569
C	-0.350663	-4.148930	-2.910614
C	1.491975	2.114930	-0.321097
C	0.390232	0.337056	-1.591176
C	0.655573	2.783798	0.560214
C	2.559424	2.768491	-0.916776
C	0.869714	4.124606	0.833271
C	2.790327	4.106346	-0.636826
C	1.935695	4.767158	0.227686
C	-1.223989	1.114828	-3.100940
C	1.683350	7.038226	-0.265646
H	-0.646281	-5.650884	0.688445
H	-0.315182	-4.975251	2.275162
H	2.622492	-2.015707	2.131834
H	3.042702	-2.567376	0.494907
H	-3.307542	-5.693881	1.755344
H	-2.923941	-0.792779	0.952365
H	-5.126354	-1.810959	1.433663
H	-1.343718	-4.009251	-3.327664
H	0.345264	-3.464570	-3.394334
H	-0.029746	-5.176709	-3.078316
H	-0.165896	2.257294	1.028481
H	3.210743	2.242264	-1.601226
H	0.223900	4.654425	1.521099
H	3.635746	4.616316	-1.078749
H	-0.695033	0.784649	-3.994738
H	-1.979746	0.378595	-2.828260
H	-1.707005	2.066982	-3.301798

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	1.729672
F2	C36	1.322908
F3	C36	1.333196
F4	C36	1.334891
O5	C15	1.397797
O5	C21	1.403371
O6	C27	1.430918
O6	C20	1.315478
O7	C20	1.200878
O8	C26	1.211827
O9	C35	1.428313
O9	C29	1.319118
O10	C29	1.205875
O11	C36	1.339280
O11	C34	1.390080
N12	C17	1.269197
N12	N13	1.369213
N13	C26	1.353780
N13	C21	1.470974
N14	C28	1.427647
N14	C26	1.406005
N14	C29	1.380258
C15	C20	1.529493
C15	C16	1.543339
C15	C17	1.505534
C16	C18	1.503234
C16	H38	1.092732
C16	H37	1.090500
C17	C19	1.446256
C18	C22	1.382803
C18	C19	1.393491
C19	C23	1.388139
C21	H39	1.092142
C21	H40	1.091523
C22	H41	1.082216
C22	C24	1.387790
C23	C25	1.383402
C23	H42	1.082290
C24	C25	1.392975
C25	H43	1.081380
C27	H46	1.089698
C27	H44	1.086094
C27	H45	1.089334
C28	C31	1.386154
C28	C30	1.386961
C30	C32	1.384985
C30	H47	1.082262
C31	C33	1.386198
C31	H48	1.081482
C32	C34	1.384168
C32	H49	1.082077
C33	H50	1.081711
C33	C34	1.383636
C35	H51	1.089811
C35	H53	1.086391
C35	H52	1.089753

Solvation input


CPCM Dielectric	-0.04202045Eh
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	-2299.38525627	Eh
Nuclear Repulsion	4190.26411513	Eh
Electronic Energy	-6489.64937141	Eh
One Electron Energy	-11495.89504493	Eh
Two Electron Energy	5006.24567352	Eh
Potential Energy	-4591.11387352	Eh
Kinetic Energy	2291.72861725	Eh
Virial Ratio	2.00334099
Dispersion correction	-0.031231419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89110	-1.61041	-2.50152
y	-32.50926	31.72570	-0.78355
z	-10.94723	10.45090	-0.49632
μ [Debye]			6.78135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38525627	Eh
Final Single Point Energy	-2299.41648769
CPCM Dielectric	-0.04202045	Eh
Nuclear Repulsion	4190.26411513	Eh
Dispersion correction	-0.031231419	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License