Indoxacarb_CONF242_gas

Title:	Indoxacarb_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346748
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_CONF242_gas
Cl	-6.262111	-3.820534	0.392748
F	1.262558	6.788433	-1.201096
F	1.164266	7.982297	0.590398
F	-0.321880	6.472389	0.207561
O	0.937466	-3.342559	2.022035
O	0.035604	-4.054506	-1.336521
O	1.931222	-4.534086	-0.242216
O	3.365898	-0.238059	0.943998
O	0.851398	0.969688	-2.499887
O	1.408897	-1.153991	-2.027267
O	1.755681	5.924067	0.788334
N	0.060141	-1.158764	0.593498
N	1.387822	-1.313218	0.871910
N	1.767312	0.522135	-0.524658
C	0.069346	-3.558696	0.949155
C	-1.104428	-4.482027	1.341256
C	-0.590329	-2.247875	0.618123
C	-2.327342	-3.735498	0.876828
C	-2.018080	-2.435504	0.485512
C	0.815995	-4.104403	-0.271648
C	1.887604	-2.339648	1.801630
C	-3.636503	-4.179256	0.854327
C	-3.006741	-1.553600	0.074587
C	-4.619165	-3.294412	0.432286
C	-4.318002	-1.991826	0.043472
C	2.264299	-0.352220	0.474757
C	0.613464	-4.442720	-2.580175
C	1.765770	1.910957	-0.223837
C	1.334193	0.007215	-1.723257
C	2.706565	2.765596	-0.776749
C	0.821766	2.395615	0.668868
C	2.685283	4.113356	-0.461517
C	0.806312	3.738926	1.005299
C	1.734197	4.586666	0.426947
C	0.407398	0.572506	-3.789020
C	0.974406	6.770769	0.100691
H	-1.030898	-5.481554	0.910649
H	-1.110837	-4.599861	2.427540
H	2.092995	-1.886439	2.773791
H	2.817896	-2.738662	1.392685
H	-3.898864	-5.184032	1.157721
H	-2.756776	-0.543875	-0.222413
H	-5.110721	-1.331812	-0.279539
H	-0.165926	-4.304023	-3.323567
H	1.466173	-3.811784	-2.822999
H	0.926014	-5.486811	-2.565963
H	3.456950	2.376334	-1.450812
H	0.092727	1.716638	1.092034
H	3.418273	4.787677	-0.882682
H	0.083318	4.118235	1.714033
H	-0.407369	-0.149052	-3.728111
H	0.053589	1.479456	-4.271050
H	1.216039	0.140118	-4.378510

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	1.725584
F2	C36	1.333414
F3	C36	1.320477
F4	C36	1.334470
O5	C21	1.398989
O5	C15	1.396932
O6	C20	1.321156
O6	C27	1.425239
O7	C20	1.195502
O8	C26	1.202805
O9	C29	1.327629
O9	C35	1.420124
O10	C29	1.202665
O11	C34	1.385534
O11	C36	1.341696
N12	C17	1.268811
N12	N13	1.365323
N13	C26	1.359948
N13	C21	1.472318
N14	C28	1.421029
N14	C26	1.417859
N14	C29	1.374545
C15	C20	1.531549
C15	C17	1.504329
C15	C16	1.544030
C16	H37	1.090818
C16	H38	1.092675
C16	C18	1.506160
C17	C19	1.446120
C18	C22	1.382509
C18	C19	1.392392
C19	C23	1.387107
C21	H39	1.092099
C21	H40	1.091738
C22	H41	1.081876
C22	C24	1.388053
C23	C25	1.382901
C23	H42	1.081775
C24	C25	1.392338
C25	H43	1.080906
C27	H44	1.085964
C27	H46	1.089961
C27	H45	1.088189
C28	C31	1.386708
C28	C30	1.386079
C30	H47	1.081186
C30	C32	1.384298
C31	C33	1.384886
C31	H48	1.082394
C32	H49	1.081371
C32	C34	1.384903
C33	H50	1.081157
C33	C34	1.383519
C35	H51	1.090046
C35	H52	1.086320
C35	H53	1.090118

Total SCF energy

	Value	Units
Total Energy	-2299.35652875	Eh
Nuclear Repulsion	4211.78563298	Eh
Electronic Energy	-6511.14216173	Eh
One Electron Energy	-11537.74563438	Eh
Two Electron Energy	5026.60347266	Eh
Potential Energy	-4591.16255925	Eh
Kinetic Energy	2291.80603051	Eh
Virial Ratio	2.00329456
Dispersion correction	-0.031551532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78938	-9.13129	-1.34191
y	-33.69011	33.05688	-0.63323
z	-11.26361	10.27409	-0.98953
μ [Debye]			4.53329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.35652875	Eh
Final Single Point Energy	-2299.38808028
Nuclear Repulsion	4211.78563298	Eh
Dispersion correction	-0.031551532	Eh

Report data

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