Indoxacarb_CONF471_octanol

Title:	Indoxacarb_CONF471_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346672
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_CONF471_octanol
Cl	-3.751253	-4.356452	4.841714
F	1.399545	6.194903	-3.436222
F	0.733744	7.971273	-2.413593
F	-0.574854	6.274313	-2.608245
O	0.785827	-3.517074	-1.121742
O	-1.288336	-4.412051	-2.496880
O	-2.724423	-3.235527	-1.250284
O	2.262072	0.094689	-2.183112
O	2.023652	1.430604	2.048028
O	2.532314	-0.675681	1.467179
O	1.170067	6.237548	-1.223482
N	0.077308	-1.195682	0.147284
N	0.933224	-1.193546	-0.902723
N	1.771719	0.830526	-0.073503
C	-0.456010	-3.516300	-0.481471
C	-0.604146	-4.613064	0.596686
C	-0.605846	-2.249510	0.324796
C	-1.462770	-3.933669	1.632015
C	-1.436696	-2.547195	1.478846
C	-1.626441	-3.681508	-1.458048
C	0.984756	-2.320109	-1.826502
C	-2.169590	-4.510477	2.669324
C	-2.100105	-1.711195	2.361777
C	-2.844258	-3.663944	3.540472
C	-2.815531	-2.280363	3.403468
C	1.704630	-0.096666	-1.126081
C	-2.305782	-4.693591	-3.463935
C	1.624163	2.211039	-0.404004
C	2.137708	0.429933	1.195771
C	2.712647	2.954208	-0.834757
C	0.374011	2.797362	-0.277576
C	2.550369	4.296482	-1.140751
C	0.205675	4.141388	-0.567641
C	1.299876	4.872670	-0.997497
C	2.424236	1.179727	3.395878
C	0.689639	6.648992	-2.403991
H	-1.025347	-5.544502	0.217345
H	0.383463	-4.838916	1.008959
H	1.971605	-2.367480	-2.279644
H	0.239969	-2.181752	-2.619157
H	-2.197697	-5.584079	2.802344
H	-2.079314	-0.636134	2.238972
H	-3.353455	-1.652268	4.100371
H	-1.824211	-5.283553	-4.238321
H	-3.119066	-5.269749	-3.023215
H	-2.701110	-3.776733	-3.900339
H	3.687433	2.493641	-0.924601
H	-0.466480	2.206062	0.062002
H	3.394624	4.889723	-1.466761
H	-0.760934	4.608331	-0.435679
H	2.270093	2.115092	3.926448
H	1.813842	0.401381	3.853311
H	3.476630	0.902673	3.455079

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	1.730733
F2	C36	1.332541
F3	C36	1.323051
F4	C36	1.334559
O5	C21	1.403205
O5	C15	1.397178
O6	C20	1.314222
O6	C27	1.431662
O7	C20	1.203175
O8	C26	1.210237
O9	C35	1.428323
O9	C29	1.319353
O10	C29	1.204889
O11	C34	1.389536
O11	C36	1.339290
N12	C17	1.268370
N12	N13	1.354663
N13	C26	1.359449
N13	C21	1.457795
N14	C29	1.380391
N14	C26	1.404317
N14	C28	1.427172
C15	C17	1.509064
C15	C20	1.533266
C15	C16	1.545075
C16	H37	1.090361
C16	C18	1.506890
C16	H38	1.093778
C17	C19	1.452845
C18	C22	1.381417
C18	C19	1.395153
C19	C23	1.385126
C21	H40	1.096427
C21	H39	1.086946
C22	H41	1.082176
C22	C24	1.389494
C23	H42	1.082252
C23	C25	1.385968
C24	C25	1.390644
C25	H43	1.081452
C27	H44	1.086112
C27	H46	1.089661
C27	H45	1.089781
C28	C31	1.386592
C28	C30	1.386595
C30	H47	1.081851
C30	C32	1.386242
C31	H48	1.082300
C31	C33	1.385237
C32	C34	1.384286
C32	H49	1.082120
C33	H50	1.081565
C33	C34	1.384495
C35	H53	1.089861
C35	H52	1.089793
C35	H51	1.086357

Solvation input


CPCM Dielectric	-0.04553690Eh
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	-2299.38666724	Eh
Nuclear Repulsion	4129.34040858	Eh
Electronic Energy	-6428.72707581	Eh
One Electron Energy	-11374.00610867	Eh
Two Electron Energy	4945.27903286	Eh
Potential Energy	-4591.09674277	Eh
Kinetic Energy	2291.71007554	Eh
Virial Ratio	2.00334972
Dispersion correction	-0.029541024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61264	-4.13708	-0.52444
y	-31.55334	30.33424	-1.21910
z	4.01661	-3.61303	0.40358
μ [Debye]			3.52580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38666724	Eh
Final Single Point Energy	-2299.41620826
CPCM Dielectric	-0.0455369	Eh
Nuclear Repulsion	4129.34040858	Eh
Dispersion correction	-0.029541024	Eh

Report data

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