Indoxacarb_CONF265_water

Title:	Indoxacarb_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346657
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_CONF265_water
Cl	-4.133566	-4.130301	4.406935
F	0.724933	7.958710	-2.601365
F	0.245812	6.958028	-0.754428
F	-0.628616	6.286169	-2.590222
O	1.408649	-3.587348	-0.643852
O	-2.043272	-3.673433	-1.426591
O	-0.299622	-4.530178	-2.537466
O	3.015093	-0.014862	-1.617737
O	2.084606	-0.244392	1.909891
O	0.738885	1.550740	1.992087
O	1.557963	6.000994	-2.277275
N	0.286293	-1.212969	0.126305
N	1.372173	-1.239554	-0.680660
N	1.786353	0.951282	0.051144
C	0.042505	-3.618680	-0.333375
C	-0.313195	-4.626661	0.784615
C	-0.355981	-2.298619	0.276465
C	-1.371913	-3.900708	1.571476
C	-1.378916	-2.537801	1.278350
C	-0.775685	-3.983596	-1.576253
C	1.738140	-2.452352	-1.406202
C	-2.219193	-4.412386	2.535989
C	-2.208679	-1.656076	1.952037
C	-3.059008	-3.523009	3.194588
C	-3.063978	-2.159337	2.918686
C	2.132864	-0.116936	-0.791113
C	-2.951089	-4.040001	-2.474357
C	1.709646	2.244614	-0.530417
C	1.453506	0.789115	1.389967
C	0.987672	2.428661	-1.701777
C	2.367167	3.315072	0.060912
C	0.929862	3.679586	-2.294236
C	2.283819	4.575446	-0.506259
C	1.571102	4.740577	-1.680378
C	1.656020	-0.683123	3.201275
C	0.487641	6.779397	-2.052303
H	-0.636071	-5.597898	0.409531
H	0.572053	-4.790351	1.404249
H	2.813530	-2.467063	-1.558480
H	1.241896	-2.454459	-2.380817
H	-2.222918	-5.466905	2.778249
H	-2.203240	-0.597632	1.728131
H	-3.730623	-1.496917	3.453275
H	-2.708828	-3.518096	-3.400413
H	-2.943013	-5.116975	-2.642789
H	-3.935279	-3.733820	-2.131120
H	0.464582	1.599213	-2.160665
H	2.950395	3.173744	0.961232
H	0.391598	3.811873	-3.222975
H	2.794369	5.413193	-0.050510
H	2.220408	-1.587204	3.408942
H	1.874912	0.062300	3.964899
H	0.590558	-0.914183	3.205620

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	1.730105
F2	C36	1.322330
F3	C36	1.332242
F4	C36	1.333664
O5	C21	1.406399
O5	C15	1.401330
O6	C20	1.313536
O6	C27	1.433987
O7	C20	1.203876
O8	C26	1.213282
O9	C29	1.317856
O9	C35	1.429631
O10	C29	1.205531
O11	C36	1.342428
O11	C34	1.394672
N12	C17	1.270315
N12	N13	1.353157
N13	C26	1.360559
N13	C21	1.459871
N14	C29	1.389076
N14	C28	1.420143
N14	C26	1.403765
C15	C16	1.546755
C15	C20	1.532105
C15	C17	1.507732
C16	C18	1.505670
C16	H37	1.090063
C16	H38	1.092888
C17	C19	1.451681
C18	C22	1.382021
C18	C19	1.394090
C19	C23	1.385568
C21	H40	1.093680
C21	H39	1.086218
C22	C24	1.389256
C22	H41	1.081995
C23	H42	1.081881
C23	C25	1.385359
C24	C25	1.391312
C25	H43	1.081204
C27	H46	1.086365
C27	H45	1.090095
C27	H44	1.090255
C28	C30	1.388238
C28	C31	1.388483
C30	C32	1.385339
C30	H47	1.082675
C31	C33	1.384620
C31	H48	1.081991
C32	C34	1.383370
C32	H49	1.081566
C33	H50	1.081753
C33	C34	1.383398
C35	H52	1.089353
C35	H53	1.090237
C35	H51	1.085828

Solvation input


CPCM Dielectric	-0.05647022Eh
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	-2299.38013675	Eh
Nuclear Repulsion	4175.96365201	Eh
Electronic Energy	-6475.34378876	Eh
One Electron Energy	-11465.88014650	Eh
Two Electron Energy	4990.53635774	Eh
Potential Energy	-4591.04986873	Eh
Kinetic Energy	2291.66973198	Eh
Virial Ratio	2.00336454
Dispersion correction	-0.031364326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.91805	-4.51964	-1.60160
y	-36.43650	33.75879	-2.67771
z	2.77917	-1.90499	0.87418
μ [Debye]			8.23614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.38013675	Eh
Final Single Point Energy	-2299.41150108
CPCM Dielectric	-0.05647022	Eh
Nuclear Repulsion	4175.96365201	Eh
Dispersion correction	-0.031364326	Eh

Report data

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