Lufenuron_CONF11_water

Title:	Lufenuron_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343556
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_CONF11_water
Cl	2.668825	-2.576658	-0.842865
Cl	-0.633621	2.522598	0.369451
F	6.062927	-1.450911	-0.012353
F	4.318809	1.158001	1.580868
F	4.003734	-0.966260	1.649584
F	6.130161	0.730048	-1.585150
F	7.920167	0.540835	-0.418721
F	6.459019	2.035815	0.099583
F	-6.107922	1.727985	1.682842
F	-6.194046	-1.439998	-1.746374
O	3.762963	0.086675	-0.297360
O	-2.192700	-2.320182	0.327600
O	-4.061682	1.296143	-0.329126
N	-1.793929	-0.129216	-0.188087
N	-3.955256	-0.938067	0.100019
C	5.947791	-0.221980	0.584554
C	4.463981	0.024655	0.863425
C	2.389248	0.026860	-0.227169
C	-0.403257	-0.120830	-0.195486
C	6.612437	0.790963	-0.346772
C	1.744105	-1.173300	-0.481689
C	1.645436	1.162294	0.026632
C	0.265875	1.083751	0.044295
C	0.363674	-1.247480	-0.482154
C	-2.579781	-1.194814	0.087501
C	-6.098424	0.139432	-0.029064
C	-4.614950	0.234573	-0.109748
C	-6.803102	0.936324	0.864231
C	-6.846325	-0.680390	-0.862575
C	-8.178046	0.914626	0.952235
C	-8.223702	-0.721077	-0.826738
C	-8.880641	0.081007	0.093896
H	6.482860	-0.226322	1.539271
H	2.138229	2.109922	0.195503
H	-0.109437	-2.186419	-0.719334
H	-2.275608	0.760743	-0.292307
H	-4.508841	-1.755732	0.325812
H	-8.688057	1.535639	1.675652
H	-8.768428	-1.363371	-1.504912
H	-9.960316	0.057457	0.142988

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	1.719002
Cl2	C23	1.727744
F3	C16	1.371067
F4	C17	1.349175
F5	C17	1.346026
F6	C20	1.330369
F7	C20	1.333379
F8	C20	1.331325
F9	C28	1.334214
F10	C29	1.335505
O11	C18	1.376807
O11	C17	1.357459
O12	C25	1.214056
O13	C27	1.217030
N14	C19	1.390717
N14	C25	1.352409
N14	H36	1.017302
N15	C25	1.399288
N15	H37	1.012924
N15	C27	1.361721
C16	H33	1.094442
C16	C17	1.529801
C16	C20	1.528128
C18	C22	1.380899
C18	C21	1.386136
C19	C24	1.392732
C19	C23	1.398659
C21	C24	1.382423
C22	H34	1.081370
C22	C23	1.381908
C24	H35	1.077819
C26	C27	1.488710
C26	C28	1.389095
C26	C29	1.387878
C28	C30	1.377928
C29	C31	1.378444
C30	C32	1.387554
C30	H38	1.081250
C31	C32	1.386533
C31	H39	1.081290
C32	H40	1.081047

Solvation input


CPCM Dielectric	-0.03931586Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2707.27096512	Eh
Nuclear Repulsion	3646.33975677	Eh
Electronic Energy	-6353.61072188	Eh
One Electron Energy	-10992.19460724	Eh
Two Electron Energy	4638.58388536	Eh
Potential Energy	-5406.92530171	Eh
Kinetic Energy	2699.65433660	Eh
Virial Ratio	2.00282133
Dispersion correction	-0.020609852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.81266	44.68409	-3.12857
y	-3.05439	3.25966	0.20527
z	0.75940	-0.11588	0.64352
μ [Debye]			8.13543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27096512	Eh
Final Single Point Energy	-2707.29157497
CPCM Dielectric	-0.03931586	Eh
Nuclear Repulsion	3646.33975677	Eh
Dispersion correction	-0.020609852	Eh

Report data

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