Indoxacarb_CONF145_water

Title:	Indoxacarb_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346666
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_CONF145_water
Cl	-5.306180	1.144540	-1.090776
F	-3.022743	3.114050	2.845244
F	-2.328357	1.246397	2.026549
F	-2.403060	2.994749	0.789030
O	0.646890	-3.096926	0.717966
O	-1.215592	-3.307932	-2.277915
O	-0.320237	-4.935057	-1.032246
O	4.365756	-1.722514	0.273054
O	4.653289	2.189551	0.125815
O	5.363739	0.479920	-1.135212
O	-0.915012	2.917789	2.444472
N	1.193658	-0.869760	-0.788093
N	2.186896	-1.641405	-0.283735
N	3.396310	0.346602	0.026727
C	-0.356400	-2.686803	-0.168875
C	-1.702415	-2.367583	0.520090
C	0.019252	-1.354525	-0.771090
C	-2.220120	-1.205907	-0.284838
C	-1.199088	-0.602059	-1.017763
C	-0.610907	-3.780989	-1.212506
C	1.916536	-3.015897	0.111805
C	-3.497803	-0.682816	-0.300051
C	-1.423548	0.549795	-1.754299
C	-3.716878	0.460994	-1.056369
C	-2.702390	1.083308	-1.775498
C	3.384822	-1.060286	0.013777
C	-1.597763	-4.239559	-3.298243
C	2.335656	1.059196	0.662436
C	4.561005	0.981308	-0.388278
C	1.898921	0.651981	1.912964
C	1.709492	2.115965	0.013315
C	0.795468	1.259045	2.494182
C	0.631768	2.750665	0.603038
C	0.172296	2.296405	1.829469
C	5.760072	2.991918	-0.298277
C	-2.141650	2.565650	2.024850
H	-2.385673	-3.216152	0.559966
H	-1.503292	-2.051345	1.547571
H	2.650132	-3.331591	0.847626
H	1.992312	-3.667576	-0.763234
H	-4.298347	-1.140963	0.265490
H	-0.628103	1.021041	-2.316075
H	-2.909682	1.974902	-2.350788
H	-0.727717	-4.751920	-3.706480
H	-2.310064	-4.968648	-2.914689
H	-2.068454	-3.647274	-4.076569
H	2.399727	-0.151925	2.437490
H	2.041150	2.431365	-0.966750
H	0.439373	0.932686	3.462122
H	0.155916	3.581585	0.100547
H	5.639656	3.946148	0.205080
H	6.707190	2.543415	-0.001926
H	5.745722	3.147122	-1.376177

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	1.730405
F2	C36	1.322919
F3	C36	1.332400
F4	C36	1.334059
O5	C21	1.409254
O5	C15	1.400457
O6	C20	1.313211
O6	C27	1.433546
O7	C20	1.203684
O8	C26	1.211611
O9	C29	1.316305
O9	C35	1.431299
O10	C29	1.205687
O11	C36	1.343401
O11	C34	1.395201
N12	C17	1.270636
N12	N13	1.355114
N13	C21	1.455601
N13	C26	1.364272
N14	C29	1.389818
N14	C26	1.406994
N14	C28	1.427201
C15	C17	1.509550
C15	C16	1.545422
C15	C20	1.533357
C16	H38	1.093331
C16	C18	1.505131
C16	H37	1.090184
C17	C19	1.453067
C18	C22	1.380699
C18	C19	1.394388
C19	C23	1.385509
C21	H39	1.085937
C21	H40	1.093673
C22	C24	1.388637
C22	H41	1.081945
C23	C25	1.385829
C23	H42	1.081849
C24	C25	1.390542
C25	H43	1.081142
C27	H46	1.085423
C27	H45	1.089063
C27	H44	1.089106
C28	C31	1.389316
C28	C30	1.385778
C30	H47	1.082681
C30	C32	1.387065
C31	H48	1.081666
C31	C33	1.382789
C32	C34	1.380689
C32	H49	1.081768
C33	C34	1.386218
C33	H50	1.081370
C35	H53	1.089111
C35	H52	1.089041
C35	H51	1.085552

Solvation input


CPCM Dielectric	-0.06019739Eh
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	-2299.37683431	Eh
Nuclear Repulsion	4482.95346242	Eh
Electronic Energy	-6782.33029674	Eh
One Electron Energy	-12080.02129396	Eh
Two Electron Energy	5297.69099722	Eh
Potential Energy	-4591.05974263	Eh
Kinetic Energy	2291.68290832	Eh
Virial Ratio	2.00335733
Dispersion correction	-0.035995470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.88423	-26.75492	-1.87069
y	-15.28234	16.42637	1.14403
z	-12.40640	11.74380	-0.66259
μ [Debye]			5.82250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37683431	Eh
Final Single Point Energy	-2299.41282978
CPCM Dielectric	-0.06019739	Eh
Nuclear Repulsion	4482.95346242	Eh
Dispersion correction	-0.035995470	Eh

Report data

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