Indoxacarb_CONF208_gas

Title:	Indoxacarb_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346755
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_CONF208_gas
Cl	-5.541682	-4.615708	2.444247
F	1.228690	6.967604	-1.532059
F	1.904698	8.219983	0.085346
F	0.219416	6.908511	0.357266
O	1.683991	-3.521594	1.211841
O	-0.537861	-3.903386	-1.538674
O	1.686062	-4.164332	-1.452617
O	3.306146	-0.021178	-0.117387
O	-0.492425	1.342848	-1.993524
O	0.194586	-0.790177	-2.092653
O	2.290947	6.107974	0.223391
N	0.192310	-1.255997	0.705558
N	1.520949	-1.297399	0.391485
N	1.227657	0.731934	-0.728724
C	0.454949	-3.665472	0.566798
C	-0.404797	-4.766869	1.222506
C	-0.339377	-2.405317	0.783564
C	-1.747824	-4.114668	1.410538
C	-1.687173	-2.741150	1.188698
C	0.635815	-3.932276	-0.930615
C	2.406186	-2.378087	0.852307
C	-2.932865	-4.708767	1.800972
C	-2.802276	-1.935875	1.366799
C	-4.047432	-3.898331	1.963955
C	-3.993556	-2.522979	1.753979
C	2.114974	-0.198663	-0.146972
C	-0.536016	-4.067276	-2.953485
C	1.499320	2.111967	-0.502031
C	0.283694	0.323042	-1.649898
C	0.967100	2.725953	0.620110
C	2.304059	2.827187	-1.374482
C	1.218497	4.065835	0.865352
C	2.551317	4.169619	-1.144127
C	2.000211	4.776585	-0.028488
C	-1.476350	1.079288	-2.982669
C	1.419089	7.029211	-0.214006
H	-0.457237	-5.684622	0.635527
H	0.036392	-5.025893	2.188044
H	2.945917	-2.057003	1.746080
H	3.125828	-2.583715	0.058143
H	-3.000270	-5.773857	1.978429
H	-2.744464	-0.868997	1.197641
H	-4.882623	-1.923947	1.892165
H	-1.576142	-4.006891	-3.260048
H	0.034095	-3.273665	-3.433235
H	-0.124860	-5.034240	-3.242975
H	0.351674	2.150428	1.298721
H	2.738613	2.333780	-2.232854
H	0.817820	4.547357	1.746454
H	3.182199	4.735880	-1.815475
H	-1.027161	0.754209	-3.921246
H	-2.185085	0.320469	-2.651019
H	-1.997069	2.019932	-3.137895

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	1.725715
F2	C36	1.333158
F3	C36	1.320366
F4	C36	1.334217
O5	C21	1.399442
O5	C15	1.395466
O6	C27	1.424273
O6	C20	1.322152
O7	C20	1.195556
O8	C26	1.204685
O9	C35	1.419852
O9	C29	1.326817
O10	C29	1.201345
O11	C34	1.385845
O11	C36	1.341689
N12	C17	1.268744
N12	N13	1.365883
N13	C21	1.471016
N13	C26	1.360155
N14	C28	1.424669
N14	C29	1.380877
N14	C26	1.411304
C15	C20	1.531712
C15	C16	1.543435
C15	C17	1.505301
C16	C18	1.504807
C16	H38	1.092705
C16	H37	1.090672
C17	C19	1.446883
C18	C19	1.392639
C18	C22	1.381924
C19	C23	1.386954
C21	H39	1.092353
C21	H40	1.091267
C22	H41	1.081874
C22	C24	1.387671
C23	H42	1.081751
C23	C25	1.383383
C24	C25	1.392331
C25	H43	1.080914
C27	H44	1.086043
C27	H45	1.088579
C27	H46	1.089896
C28	C31	1.385754
C28	C30	1.385438
C30	H47	1.081892
C30	C32	1.385145
C31	C33	1.384313
C31	H48	1.081245
C32	C34	1.383905
C32	H49	1.081086
C33	C34	1.384477
C33	H50	1.081375
C35	H51	1.090126
C35	H53	1.086303
C35	H52	1.090002

Total SCF energy

	Value	Units
Total Energy	-2299.35731057	Eh
Nuclear Repulsion	4194.73719286	Eh
Electronic Energy	-6494.09450343	Eh
One Electron Energy	-11503.84209657	Eh
Two Electron Energy	5009.74759314	Eh
Potential Energy	-4591.16590640	Eh
Kinetic Energy	2291.80859583	Eh
Virial Ratio	2.00329378
Dispersion correction	-0.031344038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18872	-1.45295	-1.64166
y	-32.19561	31.55969	-0.63592
z	-12.57603	12.16772	-0.40831
μ [Debye]			4.59368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35731057	Eh
Final Single Point Energy	-2299.38865461
Nuclear Repulsion	4194.73719286	Eh
Dispersion correction	-0.031344038	Eh

Report data

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