Indoxacarb_CONF160_gas

Title:	Indoxacarb_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346759
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_CONF160_gas
Cl	-5.964703	-4.436859	1.051231
F	0.081526	6.926229	-0.597424
F	1.610882	8.251854	0.145059
F	0.557988	6.955939	1.495841
O	1.308940	-3.242986	1.918694
O	0.001338	-4.101187	-1.274316
O	2.099707	-4.253116	-0.501330
O	3.269718	0.084795	0.598003
O	0.178545	1.055691	-2.450432
O	0.875472	-1.041051	-2.061356
O	2.061922	6.158024	0.059261
N	0.044657	-1.136771	0.660413
N	1.406112	-1.168494	0.761345
N	1.449459	0.679821	-0.667788
C	0.324928	-3.528367	0.971099
C	-0.699053	-4.554965	1.501494
C	-0.490970	-2.283058	0.749749
C	-2.033014	-3.939042	1.172159
C	-1.899607	-2.610606	0.775962
C	0.941386	-3.998128	-0.350441
C	2.111529	-2.136634	1.615697
C	-3.284691	-4.517675	1.265603
C	-3.009455	-1.833555	0.480628
C	-4.389964	-3.737733	0.954507
C	-4.265574	-2.406260	0.567324
C	2.134300	-0.135108	0.260938
C	0.422366	-4.442188	-2.591555
C	1.581039	2.088160	-0.503548
C	0.823336	0.121780	-1.761973
C	0.601257	2.779797	0.186328
C	2.691803	2.761864	-0.985597
C	0.707892	4.145727	0.394435
C	2.807067	4.126129	-0.792609
C	1.817216	4.811788	-0.104833
C	-0.471754	0.624759	-3.636425
C	1.083437	7.047931	0.271048
H	-0.574161	-5.551929	1.077304
H	-0.573720	-4.646710	2.583223
H	2.368545	-1.668023	2.568421
H	3.030554	-2.427139	1.104261
H	-3.411065	-5.547726	1.571380
H	-2.894994	-0.801142	0.178585
H	-5.150069	-1.830567	0.333547
H	0.892872	-5.424919	-2.618299
H	-0.479273	-4.452069	-3.196764
H	1.115415	-3.697996	-2.979691
H	-0.253425	2.241126	0.573259
H	3.467831	2.220480	-1.508080
H	-0.066470	4.648074	0.954065
H	3.668191	4.663508	-1.166111
H	-0.926291	1.514414	-4.063027
H	0.233077	0.200053	-4.351418
H	-1.244886	-0.113922	-3.424317

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	1.725670
F2	C36	1.331496
F3	C36	1.320417
F4	C36	1.335918
O5	C21	1.399990
O5	C15	1.395585
O6	C27	1.424312
O6	C20	1.322065
O7	C20	1.195614
O8	C26	1.204634
O9	C35	1.419567
O9	C29	1.327374
O10	C29	1.201884
O11	C36	1.339485
O11	C34	1.378100
N12	C17	1.268405
N12	N13	1.365560
N13	C26	1.359614
N13	C21	1.471335
N14	C28	1.423976
N14	C26	1.412674
N14	C29	1.378652
C15	C17	1.505151
C15	C16	1.543943
C15	C20	1.532046
C16	H38	1.092823
C16	H37	1.090629
C16	C18	1.505747
C17	C19	1.446455
C18	C22	1.382115
C18	C19	1.392664
C19	C23	1.386648
C21	H39	1.092399
C21	H40	1.091131
C22	H41	1.081885
C22	C24	1.388063
C23	H42	1.081761
C23	C25	1.383236
C24	C25	1.392194
C25	H43	1.080928
C27	H44	1.089886
C27	H46	1.088480
C27	H45	1.085969
C28	C31	1.385657
C28	C30	1.383569
C30	C32	1.385801
C30	H47	1.081833
C31	C33	1.382660
C31	H48	1.080881
C32	C34	1.386905
C32	H49	1.079433
C33	H50	1.081580
C33	C34	1.386712
C35	H51	1.086314
C35	H53	1.090125
C35	H52	1.090127

Total SCF energy

	Value	Units
Total Energy	-2299.35651736	Eh
Nuclear Repulsion	4192.87386394	Eh
Electronic Energy	-6492.23038130	Eh
One Electron Energy	-11500.04949004	Eh
Two Electron Energy	5007.81910875	Eh
Potential Energy	-4591.15584438	Eh
Kinetic Energy	2291.79932702	Eh
Virial Ratio	2.00329749
Dispersion correction	-0.031243245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38198	-6.80397	-1.42198
y	-33.91589	33.28591	-0.62998
z	-14.05264	13.14144	-0.91119
μ [Debye]			4.58172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35651736	Eh
Final Single Point Energy	-2299.38776061
Nuclear Repulsion	4192.87386394	Eh
Dispersion correction	-0.031243245	Eh

Report data

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