Lufenuron_CONF3_gas

Title:	Lufenuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343577
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H8Cl2F8N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Lufenuron_CONF3_gas
Cl	2.725463	-2.446818	-1.028943
Cl	-0.680857	2.399246	0.767936
F	5.942440	-1.065430	1.295761
F	4.517921	2.052424	0.546960
F	3.990524	0.565717	2.017825
F	6.118733	-0.757166	-1.376950
F	7.925976	-0.131868	-0.396467
F	6.566028	1.345070	-1.176636
F	-6.124728	0.655324	2.314763
F	-6.214869	-0.547689	-2.194125
O	3.766085	0.067025	-0.140336
O	-2.237979	-2.307350	-0.826700
O	-4.071647	1.216021	0.312891
N	-1.796471	-0.155627	-0.170311
N	-3.972802	-0.966181	-0.330338
C	5.942785	0.201415	0.790968
C	4.499935	0.717947	0.782350
C	2.396703	0.056527	-0.104656
C	-0.405985	-0.134223	-0.172780
C	6.635354	0.159047	-0.573532
C	1.773335	-1.106994	-0.533324
C	1.618559	1.132841	0.280920
C	0.240791	1.030922	0.253978
C	0.393895	-1.201428	-0.577555
C	-2.591888	-1.210444	-0.470724
C	-6.114179	0.057665	0.058752
C	-4.624900	0.179686	0.024827
C	-6.814734	0.355465	1.220800
C	-6.863961	-0.265940	-1.062695
C	-8.192745	0.320185	1.280381
C	-8.243281	-0.296910	-1.053354
C	-8.898573	-0.002628	0.131650
H	6.525135	0.854964	1.449427
H	2.059882	2.066236	0.596135
H	-0.056257	-2.118532	-0.919338
H	-2.274297	0.695753	0.116432
H	-4.523268	-1.785113	-0.540688
H	-8.698370	0.544236	2.208950
H	-8.786276	-0.541667	-1.955296
H	-9.978936	-0.025337	0.160908

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	C21	1.716774
Cl2	C23	1.727975
F3	C16	1.363713
F4	C17	1.355198
F5	C17	1.345017
F6	C20	1.323565
F7	C20	1.334799
F8	C20	1.332363
F9	C28	1.327697
F10	C29	1.334480
O11	C18	1.369887
O11	C17	1.346694
O12	C25	1.206306
O13	C27	1.209570
N14	C19	1.390653
N14	C25	1.354834
N14	H36	1.017540
N15	H37	1.008915
N15	C25	1.409360
N15	C27	1.365425
C16	C20	1.530786
C16	H33	1.095366
C16	C17	1.532545
C18	C21	1.387849
C18	C22	1.382978
C19	C24	1.393764
C19	C23	1.399287
C21	C24	1.383376
C22	H34	1.079515
C22	C23	1.381795
C24	H35	1.077280
C26	C27	1.494654
C26	C28	1.389179
C26	C29	1.387277
C28	C30	1.379750
C29	C31	1.379699
C30	C32	1.386356
C30	H38	1.080785
C31	C32	1.385729
C31	H39	1.080856
C32	H40	1.080998

Total SCF energy

	Value	Units
Total Energy	-2707.25892676	Eh
Nuclear Repulsion	3637.14322107	Eh
Electronic Energy	-6344.40214783	Eh
One Electron Energy	-10973.30655854	Eh
Two Electron Energy	4628.90441071	Eh
Potential Energy	-5406.96826499	Eh
Kinetic Energy	2699.70933823	Eh
Virial Ratio	2.00279644
Dispersion correction	-0.020443449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.98108	45.48699	-2.49409
y	-2.17881	2.54520	0.36639
z	0.41661	-0.02882	0.38779
μ [Debye]			6.48289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.25892676	Eh
Final Single Point Energy	-2707.27937021
Nuclear Repulsion	3637.14322107	Eh
Dispersion correction	-0.020443449	Eh

Report data

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