Indoxacarb_CONF286_octanol

Title:	Indoxacarb_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346683
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_CONF286_octanol
Cl	-5.390781	1.200636	-1.083529
F	-2.943228	3.207869	2.998248
F	-2.312552	1.349025	2.111060
F	-2.349058	3.137510	0.931472
O	0.556601	-3.149912	0.437711
O	-0.302498	-4.807677	-1.419717
O	-1.043230	-3.144723	-2.715990
O	4.298572	-1.737445	0.148688
O	4.684198	2.167798	0.219845
O	5.338582	0.509435	-1.133732
O	-0.849712	2.965041	2.566763
N	1.123541	-0.762178	-0.781361
N	2.107100	-1.571253	-0.325976
N	3.379577	0.365749	0.044801
C	-0.410217	-2.659385	-0.444555
C	-1.796678	-2.456144	0.207384
C	-0.040082	-1.258717	-0.868059
C	-2.301258	-1.206613	-0.466324
C	-1.263951	-0.506249	-1.081546
C	-0.607780	-3.555313	-1.672324
C	1.849511	-2.984643	-0.087339
C	-3.584338	-0.694306	-0.459173
C	-1.481389	0.722711	-1.683119
C	-3.794621	0.531577	-1.077526
C	-2.765520	1.242931	-1.684657
C	3.331455	-1.037815	-0.042821
C	-0.493869	-5.756473	-2.474599
C	2.344212	1.083296	0.713443
C	4.557637	0.988894	-0.354991
C	1.905035	0.651914	1.954779
C	1.741398	2.175031	0.100967
C	0.820555	1.269810	2.560087
C	0.683079	2.818786	0.714779
C	0.216763	2.339463	1.929428
C	5.806567	2.960203	-0.173378
C	-2.086608	2.661995	2.150522
H	-2.460886	-3.313652	0.096858
H	-1.660274	-2.279189	1.277970
H	2.552836	-3.360898	0.650464
H	1.985517	-3.542417	-1.020279
H	-4.397950	-1.223461	0.019532
H	-0.673449	1.265326	-2.155954
H	-2.965538	2.194862	-2.157271
H	-1.546397	-5.836519	-2.744368
H	0.090583	-5.493027	-3.355412
H	-0.147906	-6.708474	-2.083565
H	2.388013	-0.178977	2.453535
H	2.075304	2.509745	-0.872285
H	0.462312	0.925336	3.521258
H	0.225591	3.676098	0.239606
H	6.746016	2.472750	0.085898
H	5.787717	3.174972	-1.241615
H	5.718733	3.889764	0.381560

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	1.730723
F2	C36	1.323033
F3	C36	1.332853
F4	C36	1.334570
O5	C21	1.405207
O5	C15	1.397765
O6	C27	1.431647
O6	C20	1.313554
O7	C20	1.203096
O8	C26	1.208914
O9	C29	1.317676
O9	C35	1.429070
O10	C29	1.202578
O11	C36	1.339778
O11	C34	1.391011
N12	N13	1.352541
N12	C17	1.268103
N13	C26	1.365203
N13	C21	1.456355
N14	C29	1.391391
N14	C26	1.407119
N14	C28	1.426161
C15	C17	1.509379
C15	C16	1.545511
C15	C20	1.532689
C16	H38	1.093651
C16	H37	1.090279
C16	C18	1.506589
C17	C19	1.452460
C18	C22	1.381595
C18	C19	1.394637
C19	C23	1.385465
C21	H40	1.095439
C21	H39	1.086548
C22	C24	1.389017
C22	H41	1.082187
C23	H42	1.082022
C23	C25	1.385505
C24	C25	1.390569
C25	H43	1.081454
C27	H45	1.089412
C27	H46	1.085773
C27	H44	1.089494
C28	C31	1.389387
C28	C30	1.385598
C30	H47	1.082777
C30	C32	1.387188
C31	H48	1.082010
C31	C33	1.382471
C32	C34	1.380744
C32	H49	1.082058
C33	H50	1.081697
C33	C34	1.386569
C35	H52	1.089776
C35	H51	1.089678
C35	H53	1.086165

Solvation input


CPCM Dielectric	-0.04969857Eh
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	-2299.38368302	Eh
Nuclear Repulsion	4444.59156494	Eh
Electronic Energy	-6743.97524796	Eh
One Electron Energy	-12003.94586314	Eh
Two Electron Energy	5259.97061518	Eh
Potential Energy	-4591.10346820	Eh
Kinetic Energy	2291.71978517	Eh
Virial Ratio	2.00334417
Dispersion correction	-0.034894407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.67832	-28.43673	-0.75841
y	-20.00084	19.49351	-0.50734
z	-10.59206	11.09776	0.50570
μ [Debye]			2.65166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38368302	Eh
Final Single Point Energy	-2299.41857743
CPCM Dielectric	-0.04969857	Eh
Nuclear Repulsion	4444.59156494	Eh
Dispersion correction	-0.034894407	Eh

Report data

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