Indoxacarb_CONF413_octanol

Title:	Indoxacarb_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346677
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_CONF413_octanol
Cl	-4.671207	-2.882934	4.176116
F	-2.356288	3.675131	-2.003067
F	-1.031184	3.511373	-3.678725
F	-1.882881	5.421996	-3.164085
O	0.528302	-3.098943	-1.338927
O	-0.354840	-0.724674	-1.958908
O	-2.407494	-1.311693	-1.300982
O	3.634849	-0.807809	-1.520655
O	3.945281	-0.551341	1.720192
O	3.225846	1.530535	2.179898
O	-0.347481	4.631745	-1.881428
N	1.127564	-1.331643	0.850740
N	1.941067	-1.575162	-0.231900
N	2.820439	0.542486	0.168428
C	-0.494977	-2.593354	-0.532862
C	-1.513718	-3.608506	-0.003206
C	-0.004028	-1.898525	0.725358
C	-1.968337	-2.968128	1.279348
C	-1.059947	-2.001299	1.712322
C	-1.217554	-1.478193	-1.318116
C	1.820414	-2.886062	-0.826852
C	-3.091847	-3.254362	2.032113
C	-1.237779	-1.321955	2.908890
C	-3.269823	-2.556316	3.218412
C	-2.360007	-1.602332	3.667589
C	2.870847	-0.663542	-0.598244
C	-0.863421	0.401429	-2.679276
C	2.014508	1.598901	-0.336367
C	3.320818	0.582128	1.440732
C	0.837426	1.954396	0.312425
C	2.398370	2.256552	-1.497256
C	0.044297	2.969027	-0.196303
C	1.594940	3.254966	-2.026478
C	0.427500	3.596818	-1.369067
C	4.494606	-0.691174	3.030103
C	-1.382776	4.304537	-2.665553
H	-2.322639	-3.821948	-0.699983
H	-1.000829	-4.549910	0.212251
H	2.052708	-3.624901	-0.051847
H	2.523964	-2.988431	-1.647642
H	-3.809795	-3.996660	1.709071
H	-0.525744	-0.578341	3.242652
H	-2.532984	-1.079444	4.598278
H	-1.503856	0.082021	-3.501760
H	-1.418746	1.067197	-2.022023
H	0.008661	0.909770	-3.077675
H	0.532657	1.444247	1.215541
H	3.323405	1.993826	-1.992639
H	-0.859812	3.260610	0.321287
H	1.891305	3.771846	-2.929878
H	4.943717	-1.679996	3.056895
H	5.262581	0.057216	3.223621
H	3.719445	-0.628738	3.793756

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	1.728512
F2	C36	1.335202
F3	C36	1.333883
F4	C36	1.321875
O5	C21	1.406091
O5	C15	1.397305
O6	C27	1.430277
O6	C20	1.312509
O7	C20	1.201654
O8	C26	1.206381
O9	C35	1.427297
O9	C29	1.323935
O10	C29	1.206177
O11	C36	1.339311
O11	C34	1.390749
N12	C17	1.271840
N12	N13	1.375935
N13	C21	1.444640
N13	C26	1.352682
N14	C28	1.421392
N14	C29	1.367738
N14	C26	1.429976
C15	C17	1.518860
C15	C20	1.543478
C15	C16	1.532613
C16	C18	1.503897
C16	H37	1.088765
C16	H38	1.093489
C17	C19	1.449008
C18	C19	1.395492
C18	C22	1.382339
C19	C23	1.387410
C21	H39	1.095663
C21	H40	1.085891
C22	H41	1.082041
C22	C24	1.387894
C23	C25	1.383341
C23	H42	1.082290
C24	C25	1.392699
C25	H43	1.081441
C27	H45	1.087940
C27	H44	1.090256
C27	H46	1.085200
C28	C30	1.390262
C28	C31	1.388351
C30	C32	1.384678
C30	H47	1.081090
C31	H48	1.081720
C31	C33	1.386509
C32	C34	1.384320
C32	H49	1.081819
C33	H50	1.082187
C33	C34	1.382739
C35	H52	1.089643
C35	H51	1.086364
C35	H53	1.089926

Solvation input


CPCM Dielectric	-0.04285981Eh
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	-2299.38106588	Eh
Nuclear Repulsion	4397.38350285	Eh
Electronic Energy	-6696.76456873	Eh
One Electron Energy	-11908.42945582	Eh
Two Electron Energy	5211.66488709	Eh
Potential Energy	-4591.11029558	Eh
Kinetic Energy	2291.72922971	Eh
Virial Ratio	2.00333889
Dispersion correction	-0.035789101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.52032	-21.44243	0.07789
y	-17.75808	15.80894	-1.94914
z	7.50450	-6.83355	0.67095
μ [Debye]			5.24338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38106588	Eh
Final Single Point Energy	-2299.41685498
CPCM Dielectric	-0.04285981	Eh
Nuclear Repulsion	4397.38350285	Eh
Dispersion correction	-0.035789101	Eh

Report data

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