Indoxacarb_CONF275_water

Title:	Indoxacarb_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346655
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_CONF275_water
Cl	-4.121615	-4.198164	4.318126
F	0.181555	6.943529	-0.639212
F	-0.706065	6.198521	-2.439929
F	0.578584	7.922620	-2.517529
O	1.400064	-3.573737	-0.743218
O	-2.060290	-3.573772	-1.500883
O	-0.337274	-4.392492	-2.670233
O	3.075247	-0.002896	-1.590309
O	2.132167	-0.304791	1.918312
O	0.797463	1.496385	2.045714
O	1.497882	6.008987	-2.172417
N	0.321437	-1.207181	0.110140
N	1.398246	-1.223095	-0.708754
N	1.842626	0.938266	0.091175
C	0.034346	-3.591094	-0.428316
C	-0.338620	-4.636556	0.648846
C	-0.333343	-2.288293	0.235044
C	-1.373694	-3.918865	1.474105
C	-1.347663	-2.544801	1.240122
C	-0.797515	-3.887982	-1.679657
C	1.748961	-2.420448	-1.468371
C	-2.227523	-4.449186	2.422514
C	-2.142454	-1.670604	1.964238
C	-3.036327	-3.567123	3.128214
C	-3.001821	-2.192264	2.917132
C	2.182524	-0.113342	-0.776645
C	-2.984271	-3.883381	-2.552521
C	1.739077	2.236916	-0.472130
C	1.508004	0.746191	1.424686
C	1.017763	2.418964	-1.644626
C	2.369635	3.314583	0.135595
C	0.933902	3.674815	-2.221353
C	2.258013	4.580242	-0.415165
C	1.545996	4.742737	-1.590200
C	1.713744	-0.757113	3.208141
C	0.401394	6.747629	-1.938955
H	-0.686451	-5.583396	0.235878
H	0.545839	-4.846760	1.255410
H	2.824648	-2.445585	-1.617578
H	1.257251	-2.385029	-2.444247
H	-2.260455	-5.513042	2.616946
H	-2.105158	-0.603466	1.789727
H	-3.641292	-1.536124	3.491202
H	-3.967687	-3.644384	-2.160225
H	-2.785282	-3.274826	-3.433379
H	-2.945403	-4.939231	-2.815156
H	0.515345	1.584273	-2.117151
H	2.952072	3.175086	1.036735
H	0.398460	3.806665	-3.151579
H	2.746088	5.423812	0.054565
H	1.936202	-0.018363	3.976928
H	0.648784	-0.990801	3.218565
H	2.281632	-1.661573	3.403234

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	1.729726
F2	C36	1.332681
F3	C36	1.333777
F4	C36	1.321646
O5	C21	1.406290
O5	C15	1.401660
O6	C20	1.313502
O6	C27	1.433716
O7	C20	1.203160
O8	C26	1.212931
O9	C29	1.318260
O9	C35	1.429452
O10	C29	1.205544
O11	C34	1.394518
O11	C36	1.342528
N12	C17	1.270095
N12	N13	1.352907
N13	C26	1.360608
N13	C21	1.460710
N14	C29	1.388206
N14	C28	1.419340
N14	C26	1.405177
C15	C16	1.546730
C15	C20	1.531662
C15	C17	1.507492
C16	C18	1.505826
C16	H37	1.089970
C16	H38	1.092874
C17	C19	1.450801
C18	C22	1.381935
C18	C19	1.394087
C19	C23	1.385733
C21	H40	1.093328
C21	H39	1.086277
C22	C24	1.389321
C22	H41	1.081979
C23	H42	1.081956
C23	C25	1.385153
C24	C25	1.391396
C25	H43	1.081203
C27	H44	1.085414
C27	H46	1.088718
C27	H45	1.088966
C28	C30	1.388590
C28	C31	1.388632
C30	H47	1.082780
C30	C32	1.384489
C31	C33	1.384806
C31	H48	1.082010
C32	C34	1.383283
C32	H49	1.081389
C33	H50	1.081884
C33	C34	1.383503
C35	H51	1.089161
C35	H52	1.090348
C35	H53	1.085636

Solvation input


CPCM Dielectric	-0.05617861Eh
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	-2299.37994931	Eh
Nuclear Repulsion	4181.34547391	Eh
Electronic Energy	-6480.72542322	Eh
One Electron Energy	-11476.63893256	Eh
Two Electron Energy	4995.91350934	Eh
Potential Energy	-4591.06753651	Eh
Kinetic Energy	2291.68758720	Eh
Virial Ratio	2.00335664
Dispersion correction	-0.031388895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.34016	-4.95142	-1.61126
y	-35.95086	33.26675	-2.68412
z	2.20187	-1.38489	0.81699
μ [Debye]			8.22385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37994931	Eh
Final Single Point Energy	-2299.4113382
CPCM Dielectric	-0.05617861	Eh
Nuclear Repulsion	4181.34547391	Eh
Dispersion correction	-0.031388895	Eh

Report data

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