Indoxacarb_CONF98_gas

Title:	Indoxacarb_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346703
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_CONF98_gas
Cl	-5.712951	-4.505641	2.013859
F	0.267016	6.995959	1.248195
F	2.048331	8.050814	0.680932
F	2.188997	6.205823	1.789135
O	1.576635	-3.190538	1.565076
O	-0.276175	-4.048088	-1.343035
O	1.921805	-4.240474	-0.947715
O	3.222133	0.158166	-0.084817
O	-0.320132	1.054493	-2.602892
O	0.463627	-1.026247	-2.301251
O	1.605056	6.221481	-0.355139
N	0.077209	-1.108361	0.546818
N	1.435416	-1.122366	0.403161
N	1.199677	0.716447	-1.018396
C	0.441861	-3.493274	0.811558
C	-0.452839	-4.531898	1.519999
C	-0.418175	-2.260618	0.737155
C	-1.832858	-3.936872	1.435470
C	-1.794313	-2.609143	1.016722
C	0.812365	-3.965630	-0.597463
C	2.297301	-2.079018	1.115483
C	-3.037185	-4.536051	1.752164
C	-2.952949	-1.853116	0.921237
C	-4.193961	-3.777560	1.638959
C	-4.163503	-2.446887	1.231008
C	2.049261	-0.080753	-0.217803
C	-0.099302	-4.394141	-2.713483
C	1.295056	2.127070	-0.851887
C	0.433671	0.138757	-2.006690
C	0.424029	2.760316	0.018886
C	2.262160	2.859690	-1.520841
C	0.497612	4.129010	0.219947
C	2.353750	4.225206	-1.318290
C	1.471838	4.850915	-0.452053
C	-1.132370	0.596148	-3.673719
C	1.528229	6.845515	0.828961
H	-0.392112	-5.528591	1.081157
H	-0.131962	-4.617575	2.561089
H	2.721736	-1.603252	2.002330
H	3.108662	-2.363998	0.443402
H	-3.088171	-5.566542	2.077666
H	-2.913034	-0.820719	0.600726
H	-5.085380	-1.887562	1.156062
H	-1.093699	-4.389910	-3.150069
H	0.525580	-3.660524	-3.219285
H	0.343288	-5.384212	-2.821303
H	-0.321490	2.174660	0.540340
H	2.951657	2.361162	-2.187638
H	-0.207919	4.604940	0.884961
H	3.108701	4.809127	-1.827074
H	-1.854197	-0.149237	-3.339594
H	-1.659322	1.472762	-4.039917
H	-0.534659	0.169521	-4.479335

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	1.725683
F2	C36	1.337553
F3	C36	1.321047
F4	C36	1.329569
O5	C21	1.398917
O5	C15	1.395403
O6	C27	1.424487
O6	C20	1.321967
O7	C20	1.195438
O8	C26	1.204324
O9	C35	1.420029
O9	C29	1.327497
O10	C29	1.202039
O11	C36	1.340677
O11	C34	1.380431
N12	C17	1.268594
N12	N13	1.365855
N13	C21	1.471540
N13	C26	1.359176
N14	C28	1.423615
N14	C26	1.413602
N14	C29	1.377395
C15	C20	1.531579
C15	C17	1.504872
C15	C16	1.543087
C16	C18	1.505209
C16	H38	1.092781
C16	H37	1.090719
C17	C19	1.446853
C18	C22	1.381924
C18	C19	1.392731
C19	C23	1.386770
C21	H39	1.092244
C21	H40	1.091427
C22	H41	1.081879
C22	C24	1.387896
C23	H42	1.081741
C23	C25	1.383461
C24	C25	1.392136
C25	H43	1.080888
C27	H46	1.089840
C27	H44	1.086025
C27	H45	1.088351
C28	C31	1.385468
C28	C30	1.384895
C30	C32	1.385339
C30	H47	1.081992
C31	C33	1.383492
C31	H48	1.080997
C32	C34	1.386307
C32	H49	1.080059
C33	H50	1.081562
C33	C34	1.385513
C35	H53	1.090085
C35	H52	1.086385
C35	H51	1.090079

Total SCF energy

	Value	Units
Total Energy	-2299.35607591	Eh
Nuclear Repulsion	4196.53002325	Eh
Electronic Energy	-6495.88609915	Eh
One Electron Energy	-11507.37120950	Eh
Two Electron Energy	5011.48511035	Eh
Potential Energy	-4591.16174752	Eh
Kinetic Energy	2291.80567161	Eh
Virial Ratio	2.00329452
Dispersion correction	-0.031332831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54360	-1.10220	-1.64580
y	-32.48077	31.82379	-0.65699
z	-19.76052	18.98702	-0.77350
μ [Debye]			4.91467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35607591	Eh
Final Single Point Energy	-2299.38740874
Nuclear Repulsion	4196.53002325	Eh
Dispersion correction	-0.031332831	Eh

Report data

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