Indoxacarb_CONF407_gas

Title:	Indoxacarb_CONF407_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346716
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_CONF407_gas
Cl	-4.364893	-3.198039	4.575883
F	-0.850156	3.471381	-3.988901
F	-1.709113	5.413738	-3.614331
F	-2.255795	3.726739	-2.392796
O	0.460920	-3.155100	-1.266295
O	-0.506269	-0.727039	-1.737951
O	-2.523045	-1.527244	-1.194611
O	3.459162	-0.773615	-1.636697
O	3.876041	-0.471770	1.648165
O	3.031394	1.560091	2.121390
O	-0.248898	4.675693	-2.217434
N	1.121796	-1.361560	0.887285
N	1.883134	-1.581425	-0.232498
N	2.711308	0.572044	0.088580
C	-0.530938	-2.672168	-0.408892
C	-1.497437	-3.716204	0.163839
C	0.007562	-1.972009	0.825352
C	-1.884301	-3.112880	1.487185
C	-0.980358	-2.124436	1.875116
C	-1.327874	-1.583820	-1.165265
C	1.768095	-2.886287	-0.831774
C	-2.937936	-3.454981	2.312800
C	-1.094733	-1.480964	3.098555
C	-3.056024	-2.795399	3.528062
C	-2.146469	-1.819775	3.929795
C	2.764393	-0.637379	-0.667277
C	-1.088509	0.353430	-2.463108
C	1.965840	1.639360	-0.471565
C	3.186665	0.633768	1.375915
C	0.811352	2.098638	0.150425
C	2.382328	2.204654	-1.669386
C	0.071239	3.116933	-0.425672
C	1.632942	3.208336	-2.260966
C	0.482656	3.651567	-1.634233
C	4.369299	-0.599425	2.972445
C	-1.246914	4.321746	-3.037938
H	-2.346845	-3.918704	-0.486064
H	-0.960273	-4.655735	0.321142
H	2.074619	-3.623259	-0.077750
H	2.427575	-2.947167	-1.692147
H	-3.654771	-4.213235	2.028171
H	-0.380027	-0.724171	3.394297
H	-2.271386	-1.330393	4.885387
H	-0.255125	0.949689	-2.820351
H	-1.671177	-0.011301	-3.308809
H	-1.729184	0.961038	-1.826231
H	0.488546	1.658790	1.082727
H	3.288827	1.853721	-2.141616
H	-0.819859	3.487979	0.062009
H	1.953879	3.654466	-3.192371
H	3.558906	-0.603358	3.701447
H	4.888293	-1.553289	3.004693
H	5.065232	0.201209	3.221549

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	1.724293
F2	C36	1.335990
F3	C36	1.318447
F4	C36	1.337192
O5	C21	1.403487
O5	C15	1.397192
O6	C27	1.425577
O6	C20	1.317982
O7	C20	1.196869
O8	C26	1.200433
O9	C35	1.418914
O9	C29	1.331005
O10	C29	1.199132
O11	C34	1.387130
O11	C36	1.339605
N12	C17	1.272007
N12	N13	1.371820
N13	C21	1.440497
N13	C26	1.362671
N14	C29	1.373683
N14	C28	1.417268
N14	C26	1.427180
C15	C20	1.546515
C15	C16	1.533673
C15	C17	1.517749
C16	C18	1.504961
C16	H37	1.088519
C16	H38	1.093621
C17	C19	1.449560
C18	C22	1.381600
C18	C19	1.394498
C19	C23	1.387062
C21	H39	1.098015
C21	H40	1.085754
C22	H41	1.081580
C22	C24	1.387752
C23	H42	1.082129
C23	C25	1.382715
C24	C25	1.393026
C25	H43	1.080858
C27	H44	1.085208
C27	H45	1.089835
C27	H46	1.088698
C28	C31	1.388450
C28	C30	1.389478
C30	C32	1.384406
C30	H47	1.080212
C31	H48	1.080692
C31	C33	1.385252
C32	C34	1.384094
C32	H49	1.081464
C33	C34	1.382898
C33	H50	1.081456
C35	H53	1.089674
C35	H52	1.086394
C35	H51	1.090044

Total SCF energy

	Value	Units
Total Energy	-2299.35336030	Eh
Nuclear Repulsion	4376.76749759	Eh
Electronic Energy	-6676.12085789	Eh
One Electron Energy	-11866.97097077	Eh
Two Electron Energy	5190.85011288	Eh
Potential Energy	-4591.16623833	Eh
Kinetic Energy	2291.81287802	Eh
Virial Ratio	2.00329018
Dispersion correction	-0.035280589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.88114	-19.65386	0.22728
y	-17.19053	15.87651	-1.31402
z	8.82059	-8.14849	0.67210
μ [Debye]			3.79573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.3533603	Eh
Final Single Point Energy	-2299.38864089
Nuclear Repulsion	4376.76749759	Eh
Dispersion correction	-0.035280589	Eh

Report data

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