Indoxacarb_CONF105_gas

Title:	Indoxacarb_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346767
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_CONF105_gas
Cl	-5.595009	-4.974461	2.145320
F	2.346277	8.217328	-0.125824
F	3.629542	6.488111	-0.050326
F	2.049078	6.705972	1.380648
O	1.591413	-3.191984	1.558733
O	-0.328548	-4.012592	-1.320670
O	1.895537	-3.973708	-1.046828
O	2.973354	0.329199	0.036131
O	-0.783417	1.118272	-2.231779
O	0.067534	-0.944898	-2.033147
O	1.521546	6.333598	-0.747928
N	-0.068585	-1.133923	0.756524
N	1.280254	-1.063116	0.547812
N	0.893416	0.806121	-0.804107
C	0.444138	-3.505783	0.828988
C	-0.360345	-4.645793	1.489896
C	-0.487918	-2.324522	0.883622
C	-1.775077	-4.131345	1.498337
C	-1.828370	-2.774268	1.190012
C	0.783685	-3.848272	-0.625391
C	2.221777	-2.000737	1.178891
C	-2.931113	-4.825410	1.801715
C	-3.030466	-2.082509	1.199210
C	-4.132571	-4.130202	1.790276
C	-4.192537	-2.770322	1.498771
C	1.809591	0.030806	-0.061362
C	-0.191017	-4.271098	-2.714047
C	1.077417	2.220690	-0.779263
C	0.044624	0.215058	-1.722641
C	2.047080	2.815671	-1.570434
C	0.280473	2.993897	0.049348
C	2.214532	4.189761	-1.543019
C	0.439761	4.369495	0.081781
C	1.406064	4.953447	-0.718909
C	-1.698461	0.647284	-3.210913
C	2.377229	6.916986	0.105582
H	-0.259368	-5.603250	0.977608
H	0.004551	-4.785670	2.510435
H	2.628630	-1.558987	2.091448
H	3.037060	-2.178724	0.476294
H	-2.911834	-5.880474	2.040350
H	-3.060903	-1.026685	0.966201
H	-5.146706	-2.262495	1.503645
H	0.334017	-3.457015	-3.210121
H	0.338002	-5.206803	-2.895342
H	-1.202606	-4.343873	-3.102657
H	2.673836	2.205052	-2.204973
H	-0.468044	2.514715	0.665809
H	2.958682	4.663363	-2.168216
H	-0.190722	4.981614	0.711796
H	-2.360635	-0.117612	-2.805180
H	-2.282766	1.513410	-3.508320
H	-1.184066	0.240355	-4.081441

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	1.725559
F2	C36	1.321134
F3	C36	1.332865
F4	C36	1.333418
O5	C21	1.400253
O5	C15	1.395435
O6	C27	1.423812
O6	C20	1.321921
O7	C20	1.195641
O8	C26	1.205358
O9	C29	1.326902
O9	C35	1.420506
O10	C29	1.201015
O11	C34	1.385278
O11	C36	1.342019
N12	C17	1.268669
N12	N13	1.366726
N13	C21	1.471006
N13	C26	1.359395
N14	C26	1.411439
N14	C28	1.426702
N14	C29	1.383296
C15	C20	1.532256
C15	C17	1.505686
C15	C16	1.543896
C16	C18	1.505389
C16	H37	1.090577
C16	H38	1.092801
C17	C19	1.446706
C18	C22	1.382094
C18	C19	1.392682
C19	C23	1.386957
C21	H39	1.092443
C21	H40	1.090875
C22	H41	1.081886
C22	C24	1.388145
C23	H42	1.081658
C23	C25	1.383196
C24	C25	1.392065
C25	H43	1.080903
C27	H46	1.086106
C27	H45	1.090079
C27	H44	1.088339
C28	C30	1.385713
C28	C31	1.385484
C30	H47	1.080888
C30	C32	1.384527
C31	C33	1.385169
C31	H48	1.081627
C32	H49	1.081170
C32	C34	1.384194
C33	C34	1.384141
C33	H50	1.081257
C35	H53	1.089960
C35	H52	1.086295
C35	H51	1.090027

Total SCF energy

	Value	Units
Total Energy	-2299.35703582	Eh
Nuclear Repulsion	4191.85437978	Eh
Electronic Energy	-6491.21141560	Eh
One Electron Energy	-11498.19645168	Eh
Two Electron Energy	5006.98503608	Eh
Potential Energy	-4591.15536946	Eh
Kinetic Energy	2291.79833364	Eh
Virial Ratio	2.00329815
Dispersion correction	-0.031409708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95445	5.10048	-1.85397
y	-31.76938	30.93938	-0.83000
z	-15.57232	14.87203	-0.70029
μ [Debye]			5.46133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35703582	Eh
Final Single Point Energy	-2299.38844553
Nuclear Repulsion	4191.85437978	Eh
Dispersion correction	-0.031409708	Eh

Report data

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