Indoxacarb_CONF272_water

Title:	Indoxacarb_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346656
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_CONF272_water
Cl	-4.135185	-4.211409	4.309746
F	0.186177	6.957373	-0.645897
F	-0.699014	6.253316	-2.464377
F	0.623301	7.949511	-2.508030
O	1.404484	-3.574366	-0.732591
O	-2.052114	-3.579901	-1.499635
O	-0.326788	-4.414965	-2.653640
O	3.060416	0.004279	-1.594497
O	2.150764	-0.302112	1.911390
O	0.820604	1.500627	2.063938
O	1.496561	6.012502	-2.177839
N	0.319379	-1.209658	0.120604
N	1.400964	-1.224936	-0.692754
N	1.833293	0.943717	0.092319
C	0.039152	-3.594885	-0.417997
C	-0.329248	-4.636967	0.663921
C	-0.336392	-2.291097	0.239346
C	-1.373717	-3.922744	1.479878
C	-1.359241	-2.550059	1.236325
C	-0.789947	-3.900788	-1.669221
C	1.751386	-2.419420	-1.455999
C	-2.227441	-4.455445	2.426993
C	-2.173624	-1.680357	1.943771
C	-3.051943	-3.577525	3.119254
C	-3.035232	-2.204771	2.893418
C	2.173946	-0.108839	-0.774024
C	-2.970637	-3.894965	-2.554186
C	1.727507	2.242992	-0.470166
C	1.520210	0.750709	1.430124
C	0.990800	2.427496	-1.632577
C	2.370634	3.318735	0.128048
C	0.905464	3.683170	-2.210512
C	2.258732	4.583743	-0.423906
C	1.533655	4.748475	-1.590675
C	1.735634	-0.775816	3.194441
C	0.414493	6.771548	-1.945294
H	-0.668836	-5.588592	0.255040
H	0.554728	-4.837122	1.274617
H	2.826901	-2.444190	-1.606671
H	1.257976	-2.382357	-2.431150
H	-2.248218	-5.517949	2.630205
H	-2.151533	-0.614777	1.758114
H	-3.690460	-1.552063	3.453358
H	-2.972314	-4.962008	-2.768717
H	-3.948750	-3.597884	-2.190961
H	-2.732596	-3.336195	-3.457383
H	0.477933	1.594222	-2.096424
H	2.964775	3.178178	1.021305
H	0.356750	3.815718	-3.132942
H	2.758435	5.425401	0.036951
H	2.292540	-1.691803	3.365526
H	1.973957	-0.056914	3.977051
H	0.667835	-0.995415	3.207988

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	1.729882
F2	C36	1.332326
F3	C36	1.333383
F4	C36	1.322070
O5	C21	1.406258
O5	C15	1.401257
O6	C20	1.313314
O6	C27	1.433537
O7	C20	1.203318
O8	C26	1.213178
O9	C29	1.318199
O9	C35	1.429317
O10	C29	1.205631
O11	C34	1.394239
O11	C36	1.342050
N12	C17	1.270294
N12	N13	1.353370
N13	C26	1.360066
N13	C21	1.460182
N14	C29	1.387442
N14	C28	1.419752
N14	C26	1.405158
C15	C16	1.546674
C15	C20	1.531843
C15	C17	1.507646
C16	C18	1.505595
C16	H37	1.089997
C16	H38	1.092898
C17	C19	1.451636
C18	C22	1.381898
C18	C19	1.394199
C19	C23	1.385670
C21	H40	1.093502
C21	H39	1.086300
C22	C24	1.389162
C22	H41	1.081962
C23	H42	1.081858
C23	C25	1.385355
C24	C25	1.391307
C25	H43	1.081150
C27	H45	1.084848
C27	H44	1.088397
C27	H46	1.088417
C28	C30	1.388517
C28	C31	1.388775
C30	H47	1.082835
C30	C32	1.384922
C31	C33	1.384710
C31	H48	1.081974
C32	C34	1.383364
C32	H49	1.081450
C33	H50	1.081887
C33	C34	1.383555
C35	H52	1.089081
C35	H53	1.090230
C35	H51	1.085563

Solvation input


CPCM Dielectric	-0.05640791Eh
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	-2299.38009871	Eh
Nuclear Repulsion	4178.42572558	Eh
Electronic Energy	-6477.80582429	Eh
One Electron Energy	-11470.77401120	Eh
Two Electron Energy	4992.96818691	Eh
Potential Energy	-4591.06639269	Eh
Kinetic Energy	2291.68629398	Eh
Virial Ratio	2.00335727
Dispersion correction	-0.031346654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.30879	-4.93030	-1.62151
y	-36.14241	33.45267	-2.68973
z	2.18979	-1.39447	0.79533
μ [Debye]			8.23499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38009871	Eh
Final Single Point Energy	-2299.41144537
CPCM Dielectric	-0.05640791	Eh
Nuclear Repulsion	4178.42572558	Eh
Dispersion correction	-0.031346654	Eh

Report data

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