Indoxacarb_CONF243_gas

Title:	Indoxacarb_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346747
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_CONF243_gas
Cl	-3.882813	-4.117738	4.683919
F	0.859525	7.972688	-2.781922
F	-0.308114	7.074996	-1.216141
F	-0.321320	6.219769	-3.187663
O	1.225875	-3.598748	-0.802682
O	-2.298904	-3.699448	-1.229361
O	-0.669611	-4.365627	-2.608560
O	2.782131	-0.050772	-1.917453
O	2.315169	-0.436139	1.650942
O	1.291543	1.519489	2.063995
O	1.543902	6.108248	-1.982398
N	0.232920	-1.217954	0.085496
N	1.227621	-1.251395	-0.820497
N	1.814305	0.895880	-0.068929
C	-0.101892	-3.607924	-0.383117
C	-0.371143	-4.618881	0.756170
C	-0.421314	-2.287645	0.277602
C	-1.347618	-3.889209	1.643886
C	-1.350778	-2.523380	1.368231
C	-1.037547	-3.931214	-1.556846
C	1.519230	-2.466256	-1.573619
C	-2.121239	-4.397653	2.668290
C	-2.104292	-1.640238	2.122385
C	-2.893687	-3.509022	3.406656
C	-2.888294	-2.142699	3.148244
C	2.017465	-0.140435	-0.992057
C	-3.290054	-4.010214	-2.204294
C	1.717545	2.224135	-0.573294
C	1.744033	0.712040	1.304722
C	2.855853	2.917290	-0.952160
C	0.477578	2.828833	-0.677008
C	2.748196	4.209323	-1.430282
C	0.355448	4.128138	-1.145377
C	1.502825	4.812688	-1.518823
C	2.158750	-0.829761	3.006348
C	0.451717	6.820014	-2.283059
H	-0.733017	-5.586054	0.404727
H	0.568621	-4.796530	1.285840
H	2.581401	-2.488906	-1.801323
H	0.962552	-2.462742	-2.515795
H	-2.130070	-5.454114	2.901576
H	-2.088553	-0.579101	1.912009
H	-3.497253	-1.480055	3.747066
H	-3.159635	-3.412641	-3.106343
H	-3.266215	-5.065505	-2.475235
H	-4.244103	-3.772723	-1.743570
H	3.825636	2.446690	-0.877870
H	-0.407452	2.284135	-0.378238
H	3.628991	4.759264	-1.732438
H	-0.629387	4.567036	-1.194969
H	2.677235	-1.779841	3.100850
H	2.600212	-0.104480	3.689250
H	1.107024	-0.964431	3.261668

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	1.726356
F2	C36	1.320541
F3	C36	1.334419
F4	C36	1.332737
O5	C21	1.401049
O5	C15	1.392510
O6	C20	1.323625
O6	C27	1.424587
O7	C20	1.195907
O8	C26	1.203790
O9	C29	1.328300
O9	C35	1.420046
O10	C29	1.197170
O11	C36	1.337862
O11	C34	1.376614
N12	C17	1.268529
N12	N13	1.345872
N13	C26	1.373870
N13	C21	1.458806
N14	C29	1.387679
N14	C28	1.424081
N14	C26	1.402636
C15	C16	1.546772
C15	C20	1.535450
C15	C17	1.510535
C16	C18	1.507967
C16	H37	1.090820
C16	H38	1.093282
C17	C19	1.452221
C18	C22	1.380727
C18	C19	1.393372
C19	C23	1.384367
C21	H40	1.094348
C21	H39	1.086540
C22	C24	1.389793
C22	H41	1.081947
C23	H42	1.081905
C23	C25	1.385465
C24	C25	1.390555
C25	H43	1.080979
C27	H46	1.085762
C27	H45	1.089778
C27	H44	1.089860
C28	C30	1.385550
C28	C31	1.383450
C30	H47	1.080492
C30	C32	1.381861
C31	C33	1.386535
C31	H48	1.081313
C32	H49	1.081450
C32	C34	1.386664
C33	C34	1.387280
C33	H50	1.079347
C35	H53	1.090620
C35	H52	1.089622
C35	H51	1.086466

Total SCF energy

	Value	Units
Total Energy	-2299.35647620	Eh
Nuclear Repulsion	4159.93335757	Eh
Electronic Energy	-6459.28983377	Eh
One Electron Energy	-11433.54854037	Eh
Two Electron Energy	4974.25870660	Eh
Potential Energy	-4591.15860362	Eh
Kinetic Energy	2291.80212742	Eh
Virial Ratio	2.00329625
Dispersion correction	-0.030780720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93055	-3.96986	-1.03931
y	-36.74233	34.97107	-1.77126
z	4.52748	-3.94255	0.58494
μ [Debye]			5.42761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.3564762	Eh
Final Single Point Energy	-2299.38725692
Nuclear Repulsion	4159.93335757	Eh
Dispersion correction	-0.030780720	Eh

Report data

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