Indoxacarb_CONF262_water

Title:	Indoxacarb_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346658
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_CONF262_water
Cl	-4.096828	-4.168161	4.404583
F	-0.680654	6.403230	-2.386881
F	0.713539	8.042881	-2.431763
F	0.321802	6.993989	-0.590229
O	1.424911	-3.576013	-0.670495
O	-2.023956	-3.737360	-1.434614
O	-0.277221	-4.624161	-2.512703
O	2.950321	0.016248	-1.698327
O	2.061409	-0.255541	1.841778
O	0.732903	1.549351	1.960134
O	1.514129	6.056496	-2.221263
N	0.253445	-1.215622	0.072731
N	1.336000	-1.231978	-0.740707
N	1.739969	0.957329	-0.003236
C	0.064124	-3.634699	-0.343523
C	-0.254509	-4.626660	0.799669
C	-0.362913	-2.313153	0.243456
C	-1.332861	-3.915278	1.573002
C	-1.378939	-2.559648	1.250984
C	-0.755766	-4.046142	-1.571398
C	1.714103	-2.445467	-1.456169
C	-2.166355	-4.431536	2.547253
C	-2.237204	-1.689193	1.903292
C	-3.035298	-3.554155	3.183485
C	-3.080767	-2.197596	2.877702
C	2.082453	-0.100583	-0.858031
C	-2.929650	-4.158154	-2.464207
C	1.677391	2.261769	-0.563302
C	1.431111	0.786596	1.340187
C	2.386911	3.304376	0.017329
C	0.911483	2.483378	-1.699158
C	2.306798	4.578052	-0.520335
C	0.852844	3.748103	-2.261619
C	1.540650	4.782940	-1.654104
C	1.646082	-0.706799	3.133405
C	0.479686	6.851771	-1.905626
H	-0.547864	-5.616503	0.449597
H	0.638163	-4.746603	1.418757
H	2.786081	-2.438982	-1.631388
H	1.198052	-2.474307	-2.420089
H	-2.138445	-5.480313	2.811730
H	-2.264437	-0.636201	1.656724
H	-3.770045	-1.544176	3.394418
H	-2.682992	-3.689555	-3.416014
H	-2.923113	-5.242052	-2.571430
H	-3.913535	-3.831277	-2.142449
H	3.006864	3.130790	0.886969
H	0.352587	1.673920	-2.151167
H	2.858602	5.393986	-0.073136
H	0.276354	3.913844	-3.161439
H	2.188729	-1.630058	3.311770
H	1.901780	0.017841	3.905344
H	0.574896	-0.907702	3.156060

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	1.730587
F2	C36	1.333861
F3	C36	1.322970
F4	C36	1.332450
O5	C21	1.406787
O5	C15	1.400748
O6	C20	1.312388
O6	C27	1.434368
O7	C20	1.203813
O8	C26	1.213648
O9	C29	1.317163
O9	C35	1.429836
O10	C29	1.205663
O11	C36	1.342446
O11	C34	1.394388
N12	C17	1.270283
N12	N13	1.354206
N13	C26	1.360519
N13	C21	1.458562
N14	C29	1.389003
N14	C28	1.420969
N14	C26	1.402550
C15	C17	1.507776
C15	C16	1.546739
C15	C20	1.532704
C16	C18	1.505640
C16	H37	1.090136
C16	H38	1.092941
C17	C19	1.451958
C18	C22	1.382172
C18	C19	1.394113
C19	C23	1.385574
C21	H40	1.093747
C21	H39	1.086223
C22	H41	1.081971
C22	C24	1.389119
C23	H42	1.081818
C23	C25	1.385477
C24	C25	1.391339
C25	H43	1.081230
C27	H44	1.089202
C27	H46	1.085544
C27	H45	1.089208
C28	C31	1.387766
C28	C30	1.388373
C30	C32	1.384829
C30	H47	1.082011
C31	C33	1.385399
C31	H48	1.082543
C32	H49	1.081768
C32	C34	1.383616
C33	C34	1.383127
C33	H50	1.081428
C35	H52	1.089208
C35	H53	1.090098
C35	H51	1.085674

Solvation input


CPCM Dielectric	-0.05685255Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.38017590	Eh
Nuclear Repulsion	4174.68725920	Eh
Electronic Energy	-6474.06743510	Eh
One Electron Energy	-11463.33988191	Eh
Two Electron Energy	4989.27244681	Eh
Potential Energy	-4591.05457436	Eh
Kinetic Energy	2291.67439846	Eh
Virial Ratio	2.00336251
Dispersion correction	-0.031412820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92060	-4.49311	-1.57251
y	-37.01134	34.31290	-2.69845
z	1.90820	-1.05595	0.85225
μ [Debye]			8.22880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.3801759	Eh
Final Single Point Energy	-2299.41158872
CPCM Dielectric	-0.05685255	Eh
Nuclear Repulsion	4174.6872592	Eh
Dispersion correction	-0.031412820	Eh

Report data

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