Indoxacarb_CONF137_gas

Title:	Indoxacarb_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346763
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_CONF137_gas
Cl	-5.889514	-4.422793	0.731337
F	1.237355	6.999195	-1.519605
F	1.470752	8.420347	0.084274
F	-0.268463	7.157166	-0.002110
O	1.362873	-3.079579	1.950196
O	0.114680	-4.430661	-1.090043
O	2.103916	-4.742365	-0.113584
O	3.259399	0.263888	0.647681
O	1.044822	-0.706753	-2.083096
O	-0.207810	1.155735	-2.151247
O	1.725696	6.334973	0.544816
N	0.135269	-1.171515	0.432563
N	1.462743	-1.088948	0.666324
N	1.426886	0.897936	-0.577578
C	0.381629	-3.513354	1.057365
C	-0.697187	-4.384476	1.741489
C	-0.392965	-2.313306	0.586324
C	-1.988145	-3.868361	1.159419
C	-1.801484	-2.643008	0.524042
C	0.996230	-4.292759	-0.109367
C	2.215710	-2.108283	1.421142
C	-3.247446	-4.430222	1.236783
C	-2.865058	-1.949229	-0.030644
C	-4.307090	-3.738384	0.663670
C	-4.129412	-2.508824	0.037013
C	2.141283	0.029903	0.265593
C	0.516318	-5.199029	-2.220359
C	1.499350	2.292540	-0.296559
C	0.650055	0.488057	-1.649426
C	0.478545	2.898231	0.418281
C	2.588124	3.032589	-0.727842
C	0.533098	4.254408	0.694695
C	2.648582	4.389397	-0.459400
C	1.618397	4.986853	0.244746
C	0.234191	-1.309784	-3.078598
C	1.048042	7.205780	-0.218413
H	-0.551284	-5.455558	1.594159
H	-0.658109	-4.198646	2.817960
H	2.706525	-1.630093	2.267399
H	2.981862	-2.540037	0.770945
H	-3.415677	-5.379779	1.727274
H	-2.709363	-0.993764	-0.515122
H	-4.978896	-1.999262	-0.395568
H	1.387305	-4.762543	-2.709462
H	0.750686	-6.226308	-1.941721
H	-0.329813	-5.191340	-2.901065
H	-0.360565	2.305852	0.756727
H	3.386011	2.548748	-1.273168
H	-0.254125	4.728220	1.264128
H	3.494481	4.978488	-0.786280
H	0.170790	-0.694333	-3.975364
H	0.715069	-2.253577	-3.321028
H	-0.773382	-1.504474	-2.708850

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	1.725416
F2	C36	1.331021
F3	C36	1.321165
F4	C36	1.335041
O5	C21	1.396655
O5	C15	1.395761
O6	C27	1.424541
O6	C20	1.325848
O7	C20	1.195463
O8	C26	1.204543
O9	C29	1.330970
O9	C35	1.418377
O10	C29	1.197310
O11	C34	1.385273
O11	C36	1.341655
N12	C17	1.267423
N12	N13	1.350425
N13	C26	1.368514
N13	C21	1.475044
N14	C29	1.385758
N14	C28	1.424480
N14	C26	1.405269
C15	C17	1.503992
C15	C16	1.546196
C15	C20	1.531819
C16	H38	1.093092
C16	H37	1.090968
C16	C18	1.507233
C17	C19	1.447932
C18	C22	1.381127
C18	C19	1.392852
C19	C23	1.385711
C21	H39	1.088906
C21	H40	1.093689
C22	H41	1.081916
C22	C24	1.389224
C23	H42	1.082531
C23	C25	1.384310
C24	C25	1.391433
C25	H43	1.080927
C27	H45	1.089894
C27	H44	1.090119
C27	H46	1.085982
C28	C31	1.385318
C28	C30	1.385605
C30	H47	1.081464
C30	C32	1.385134
C31	C33	1.384429
C31	H48	1.080790
C32	C34	1.384487
C32	H49	1.080959
C33	H50	1.081399
C33	C34	1.383494
C35	H51	1.089490
C35	H53	1.090789
C35	H52	1.086628

Total SCF energy

	Value	Units
Total Energy	-2299.35486689	Eh
Nuclear Repulsion	4189.98845342	Eh
Electronic Energy	-6489.34332030	Eh
One Electron Energy	-11493.54559181	Eh
Two Electron Energy	5004.20227150	Eh
Potential Energy	-4591.16758180	Eh
Kinetic Energy	2291.81271492	Eh
Virial Ratio	2.00329091
Dispersion correction	-0.032306059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.05322	-7.86277	-0.80955
y	-41.33681	38.98891	-2.34790
z	-7.86566	7.35548	-0.51018
μ [Debye]			6.44450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35486689	Eh
Final Single Point Energy	-2299.38717294
Nuclear Repulsion	4189.98845342	Eh
Dispersion correction	-0.032306059	Eh

Report data

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