Indoxacarb_CONF419_gas

Title:	Indoxacarb_CONF419_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346712
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_CONF419_gas
Cl	-4.338318	-4.151227	4.244823
F	-0.362468	6.807407	-0.886568
F	0.389191	7.936622	-2.560531
F	1.737874	7.196614	-1.054106
O	1.394921	-3.643232	-0.631268
O	-1.163329	-3.052559	-2.226085
O	-1.097636	-5.232575	-1.748925
O	2.916784	-0.055695	-1.709877
O	2.084247	-0.230983	1.826579
O	0.794978	1.604208	1.952244
O	0.778989	5.821801	-2.520353
N	0.246179	-1.257965	0.101717
N	1.334199	-1.288776	-0.692595
N	1.703306	0.934879	-0.034803
C	0.037118	-3.679710	-0.274968
C	-0.257717	-4.623860	0.898826
C	-0.381663	-2.343909	0.274550
C	-1.404210	-3.925253	1.589416
C	-1.441969	-2.575086	1.239225
C	-0.818203	-4.099173	-1.488020
C	1.745746	-2.507918	-1.377073
C	-2.296624	-4.429596	2.515683
C	-2.342330	-1.701251	1.825831
C	-3.209984	-3.551419	3.086090
C	-3.237677	-2.199843	2.756950
C	2.068334	-0.141005	-0.860164
C	-1.909985	-3.320782	-3.412084
C	1.475756	2.192042	-0.664055
C	1.444476	0.819111	1.324011
C	0.175160	2.597644	-0.923336
C	2.545172	2.993218	-1.028898
C	-0.061465	3.818906	-1.529136
C	2.316648	4.215113	-1.641084
C	1.014296	4.618228	-1.875909
C	1.733546	-0.602753	3.151235
C	0.640075	6.917869	-1.757815
H	-0.476172	-5.642448	0.583078
H	0.613544	-4.651523	1.559092
H	2.829006	-2.507323	-1.467788
H	1.315128	-2.529307	-2.382975
H	-2.286964	-5.472860	2.801580
H	-2.348633	-0.652133	1.561827
H	-3.959560	-1.547726	3.228205
H	-2.095230	-2.354861	-3.871969
H	-1.350097	-3.954512	-4.099282
H	-2.857908	-3.804745	-3.179414
H	-0.650760	1.958258	-0.643921
H	3.555193	2.661603	-0.834957
H	-1.071522	4.142232	-1.740043
H	3.145104	4.842630	-1.939084
H	1.948169	0.192827	3.864086
H	0.677517	-0.868236	3.220555
H	2.339568	-1.473485	3.385939

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	1.724984
F2	C36	1.332804
F3	C36	1.321043
F4	C36	1.333442
O5	C21	1.402940
O5	C15	1.404247
O6	C27	1.426896
O6	C20	1.326368
O7	C20	1.196141
O8	C26	1.203810
O9	C29	1.328375
O9	C35	1.419830
O10	C29	1.197039
O11	C34	1.385376
O11	C36	1.342433
N12	N13	1.347467
N12	C17	1.266227
N13	C26	1.372739
N13	C21	1.457460
N14	C29	1.388082
N14	C28	1.424147
N14	C26	1.404277
C15	C20	1.542407
C15	C16	1.534972
C15	C17	1.503899
C16	H37	1.088550
C16	C18	1.509772
C16	H38	1.093532
C17	C19	1.451995
C18	C22	1.381570
C18	C19	1.395353
C19	C23	1.385043
C21	H40	1.094408
C21	H39	1.087052
C22	H41	1.081772
C22	C24	1.389527
C23	H42	1.081844
C23	C25	1.384638
C24	C25	1.391351
C25	H43	1.080950
C27	H46	1.089456
C27	H45	1.089646
C27	H44	1.085732
C28	C31	1.385151
C28	C30	1.386827
C30	C32	1.383642
C30	H47	1.081217
C31	H48	1.080613
C31	C33	1.385649
C32	H49	1.081312
C32	C34	1.384351
C33	C34	1.383389
C33	H50	1.081166
C35	H51	1.089572
C35	H52	1.091093
C35	H53	1.086519

Total SCF energy

	Value	Units
Total Energy	-2299.35531505	Eh
Nuclear Repulsion	4179.40501857	Eh
Electronic Energy	-6478.76033362	Eh
One Electron Energy	-11472.41806284	Eh
Two Electron Energy	4993.65772923	Eh
Potential Energy	-4591.16266671	Eh
Kinetic Energy	2291.80735166	Eh
Virial Ratio	2.00329345
Dispersion correction	-0.031168848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.87668	-4.41494	-0.53825
y	-35.38863	33.89358	-1.49505
z	-1.50219	1.43661	-0.06558
μ [Debye]			4.04233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35531505	Eh
Final Single Point Energy	-2299.3864839
Nuclear Repulsion	4179.40501857	Eh
Dispersion correction	-0.031168848	Eh

Report data

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