Indoxacarb_CONF24_water

Title:	Indoxacarb_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346661
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_CONF24_water
Cl	-5.338832	0.859822	-1.188650
F	-2.531500	3.192520	0.131086
F	-3.138838	3.815039	2.096452
F	-2.451035	1.798333	1.754987
O	0.668171	-2.960163	1.236117
O	-1.134425	-3.630904	-1.737124
O	-0.120634	-5.033597	-0.322388
O	4.313916	-1.474300	0.848262
O	5.335335	0.346352	-0.867712
O	4.664222	2.317079	-0.042672
O	-1.037746	3.520127	1.751654
N	1.191846	-0.926693	-0.533183
N	2.190553	-1.577294	0.112129
N	3.329917	0.475086	0.127240
C	-0.315967	-2.706798	0.272962
C	-1.692939	-2.353778	0.878848
C	0.035193	-1.451435	-0.489529
C	-2.217891	-1.308470	-0.067528
C	-1.199895	-0.780095	-0.861025
C	-0.493334	-3.931631	-0.631206
C	1.956282	-2.900837	0.670057
C	-3.504912	-0.816108	-0.158495
C	-1.441810	0.255447	-1.749174
C	-3.739052	0.213904	-1.059785
C	-2.731535	0.751563	-1.852874
C	3.346294	-0.907246	0.388740
C	-1.442697	-4.699076	-2.642742
C	2.229587	1.277882	0.551055
C	4.494861	1.139294	-0.241876
C	1.655438	2.181336	-0.333649
C	1.730187	1.139551	1.835591
C	0.564017	2.934207	0.057379
C	0.617502	1.870274	2.226382
C	0.049834	2.755377	1.331471
C	6.599140	0.903745	-1.241271
C	-2.264312	3.077976	1.432953
H	-2.353580	-3.213588	0.992009
H	-1.538524	-1.921774	1.870877
H	2.671515	-3.091742	1.464005
H	2.092589	-3.650460	-0.114581
H	-4.301452	-1.212374	0.457243
H	-0.650469	0.664787	-2.362858
H	-2.952515	1.550744	-2.546449
H	-1.988608	-4.242353	-3.462238
H	-0.533253	-5.161238	-3.024417
H	-2.067885	-5.451656	-2.164667
H	2.040494	2.280961	-1.339596
H	2.192370	0.455369	2.536231
H	0.121661	3.645455	-0.626953
H	0.216749	1.762898	3.225372
H	6.476634	1.702455	-1.971477
H	7.139886	1.276616	-0.372463
H	7.157912	0.088016	-1.689248

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	1.730061
F2	C36	1.333929
F3	C36	1.322229
F4	C36	1.332688
O5	C21	1.408252
O5	C15	1.400139
O6	C20	1.313198
O6	C27	1.433934
O7	C20	1.203579
O8	C26	1.212024
O9	C29	1.314087
O9	C35	1.430887
O10	C29	1.206459
O11	C36	1.342212
O11	C34	1.394355
N12	C17	1.270868
N12	N13	1.355406
N13	C21	1.455312
N13	C26	1.364264
N14	C29	1.390868
N14	C26	1.406944
N14	C28	1.426474
C15	C17	1.510180
C15	C16	1.545242
C15	C20	1.532708
C16	H38	1.092974
C16	C18	1.504617
C16	H37	1.090195
C17	C19	1.454011
C18	C22	1.380985
C18	C19	1.394680
C19	C23	1.385525
C21	H39	1.085521
C21	H40	1.093696
C22	C24	1.388550
C22	H41	1.081959
C23	C25	1.385740
C23	H42	1.081845
C24	C25	1.390380
C25	H43	1.081004
C27	H44	1.085444
C27	H46	1.088941
C27	H45	1.089201
C28	C31	1.385124
C28	C30	1.388732
C30	C32	1.382359
C30	H47	1.081722
C31	C33	1.387351
C31	H48	1.082873
C32	C34	1.385523
C32	H49	1.081602
C33	C34	1.380768
C33	H50	1.081718
C35	H53	1.085506
C35	H51	1.089103
C35	H52	1.089159

Solvation input


CPCM Dielectric	-0.05584205Eh
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	-2299.37713746	Eh
Nuclear Repulsion	4463.59821063	Eh
Electronic Energy	-6762.97534809	Eh
One Electron Energy	-12041.70983983	Eh
Two Electron Energy	5278.73449174	Eh
Potential Energy	-4591.07677178	Eh
Kinetic Energy	2291.69963432	Eh
Virial Ratio	2.00335013
Dispersion correction	-0.035402498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.92320	-28.99682	-1.07362
y	-23.13257	22.00144	-1.13112
z	-10.96130	9.20202	-1.75928
μ [Debye]			5.97574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.37713746	Eh
Final Single Point Energy	-2299.41253996
CPCM Dielectric	-0.05584205	Eh
Nuclear Repulsion	4463.59821063	Eh
Dispersion correction	-0.035402498	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License