Indoxacarb_CONF80_octanol

Title:	Indoxacarb_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346669
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_CONF80_octanol
Cl	-5.287843	-4.867804	3.043373
F	2.813081	7.245723	-1.632628
F	2.437737	8.165279	0.267981
F	0.854576	7.121061	-0.759728
O	1.699969	-3.526643	0.933493
O	-0.824281	-3.784217	-1.539157
O	1.368119	-4.212556	-1.688463
O	3.018580	0.039628	-0.537257
O	-1.128393	1.442675	-1.468979
O	-0.413740	-0.614154	-2.000612
O	2.530267	6.021135	0.203664
N	0.086122	-1.295832	0.698713
N	1.355482	-1.293969	0.185068
N	0.869511	0.799544	-0.737021
C	0.395044	-3.691536	0.458053
C	-0.343916	-4.841145	1.176487
C	-0.396898	-2.463427	0.818082
C	-1.665252	-4.232582	1.559536
C	-1.669720	-2.850289	1.383811
C	0.390560	-3.921104	-1.054273
C	2.331682	-2.338241	0.534091
C	-2.777174	-4.874423	2.074319
C	-2.772101	-2.079187	1.726466
C	-3.878333	-4.096040	2.403453
C	-3.889889	-2.713046	2.237996
C	1.833086	-0.158676	-0.379973
C	-1.007407	-3.987111	-2.944168
C	1.240698	2.160852	-0.537891
C	-0.262171	0.449139	-1.453742
C	1.355680	2.646505	0.755672
C	1.535050	2.979582	-1.616734
C	1.769522	3.949560	0.970482
C	1.943344	4.288594	-1.413870
C	2.060293	4.758811	-0.114482
C	-2.314214	1.256067	-2.244014
C	2.155260	7.109325	-0.479004
H	-0.449234	-5.739045	0.566679
H	0.220410	-5.122699	2.068869
H	2.940552	-2.009580	1.379301
H	2.979500	-2.498795	-0.329459
H	-2.790445	-5.947062	2.216849
H	-2.768882	-1.005601	1.589759
H	-4.767141	-2.139474	2.504164
H	-0.796157	-5.019966	-3.220738
H	-2.052157	-3.766994	-3.142122
H	-0.378035	-3.316454	-3.527872
H	1.120517	2.009958	1.598953
H	1.464528	2.597516	-2.627116
H	1.866369	4.334975	1.976992
H	2.189727	4.896144	-2.273326
H	-2.866894	2.187828	-2.164016
H	-2.081313	1.064792	-3.291361
H	-2.921050	0.441940	-1.848212

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	1.729692
F2	C36	1.334984
F3	C36	1.323941
F4	C36	1.330685
O5	C21	1.403881
O5	C15	1.398593
O6	C27	1.431348
O6	C20	1.315176
O7	C20	1.201151
O8	C26	1.212212
O9	C29	1.318213
O9	C35	1.428871
O10	C29	1.205252
O11	C34	1.384036
O11	C36	1.338216
N12	C17	1.269187
N12	N13	1.369346
N13	C21	1.471492
N13	C26	1.355089
N14	C28	1.424988
N14	C26	1.405043
N14	C29	1.384622
C15	C20	1.529657
C15	C16	1.543959
C15	C17	1.505007
C16	H38	1.092741
C16	C18	1.504329
C16	H37	1.090496
C17	C19	1.445610
C18	C22	1.383232
C18	C19	1.393425
C19	C23	1.388256
C21	H40	1.091405
C21	H39	1.092301
C22	H41	1.082148
C22	C24	1.388078
C23	C25	1.383073
C23	H42	1.082260
C24	C25	1.392904
C25	H43	1.081389
C27	H44	1.089911
C27	H45	1.085882
C27	H46	1.089312
C28	C31	1.385952
C28	C30	1.386501
C30	C32	1.383966
C30	H47	1.082412
C31	H48	1.082506
C31	C33	1.386135
C32	C34	1.384407
C32	H49	1.082121
C33	C34	1.386791
C33	H50	1.080965
C35	H52	1.089846
C35	H51	1.086293
C35	H53	1.089822

Solvation input


CPCM Dielectric	-0.04390190Eh
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	-2299.38502957	Eh
Nuclear Repulsion	4175.37064061	Eh
Electronic Energy	-6474.75567017	Eh
One Electron Energy	-11466.01097623	Eh
Two Electron Energy	4991.25530606	Eh
Potential Energy	-4591.09399424	Eh
Kinetic Energy	2291.70896467	Eh
Virial Ratio	2.00334949
Dispersion correction	-0.031129411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.07453	4.38501	-2.68952
y	-31.94156	31.21526	-0.72631
z	-10.42387	10.57876	0.15489
μ [Debye]			7.09205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38502957	Eh
Final Single Point Energy	-2299.41615898
CPCM Dielectric	-0.0439019	Eh
Nuclear Repulsion	4175.37064061	Eh
Dispersion correction	-0.031129411	Eh

Report data

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