Lufenuron_CONF22_octanol

Title:	Lufenuron_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343564
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_CONF22_octanol
Cl	2.565170	-2.624485	0.936246
Cl	-0.712223	1.851468	-1.824786
F	6.171399	-0.040739	-1.459941
F	4.281507	1.603031	-0.182634
F	4.098685	0.141718	1.383260
F	8.142757	0.092002	0.430196
F	6.711415	0.640297	1.942594
F	7.015545	1.905527	0.223470
F	-6.438837	0.825452	-2.147078
F	-5.985688	-0.377247	2.343276
O	3.658676	-0.465383	-0.718916
O	-2.389669	-2.434797	0.400564
O	-4.090733	1.236833	-0.425612
N	-1.871330	-0.278675	-0.152281
N	-4.071809	-0.959226	0.179332
C	5.887342	-0.161124	-0.123881
C	4.441190	0.291159	0.090356
C	2.295841	-0.396441	-0.549680
C	-0.489602	-0.365864	-0.274683
C	6.945218	0.641961	0.632125
C	1.649867	-1.370237	0.196082
C	1.556395	0.594892	-1.164623
C	0.181169	0.603851	-1.029157
C	0.274645	-1.357333	0.338157
C	-2.713221	-1.293083	0.155726
C	-6.160574	0.216048	0.090284
C	-4.679009	0.232989	-0.077579
C	-6.995956	0.553609	-0.966497
C	-6.768408	-0.072921	1.303943
C	-8.368436	0.587125	-0.844858
C	-8.135480	-0.038778	1.478119
C	-8.928272	0.290335	0.389185
H	5.966356	-1.210687	0.175773
H	2.046519	1.341214	-1.774727
H	-0.194940	-2.115239	0.943151
H	-2.310799	0.605411	-0.396102
H	-4.664377	-1.751572	0.395700
H	-8.985649	0.839525	-1.696405
H	-8.568344	-0.262202	2.443791
H	-10.003117	0.316625	0.504136

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	1.720105
Cl2	C23	1.728503
F3	C16	1.371217
F4	C17	1.349456
F5	C17	1.345824
F6	C20	1.333165
F7	C20	1.331163
F8	C20	1.329866
F9	C28	1.333436
F10	C29	1.336218
O11	C18	1.375032
O11	C17	1.356320
O12	C25	1.211669
O13	C27	1.214454
N14	C19	1.389876
N14	C25	1.353762
N14	H36	1.016951
N15	C27	1.362377
N15	C25	1.399207
N15	H37	1.012800
C16	H33	1.094357
C16	C17	1.530298
C16	C20	1.528264
C18	C21	1.386262
C18	C22	1.381187
C19	C24	1.393792
C19	C23	1.399826
C21	C24	1.382602
C22	H34	1.081409
C22	C23	1.381911
C24	H35	1.077474
C26	C27	1.491140
C26	C29	1.387780
C26	C28	1.388739
C28	C30	1.378267
C29	C31	1.378546
C30	C32	1.387214
C30	H38	1.081568
C31	H39	1.081578
C31	C32	1.386583
C32	H40	1.081294

Solvation input


CPCM Dielectric	-0.03145555Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2707.28265344	Eh
Nuclear Repulsion	3614.98817151	Eh
Electronic Energy	-6322.27082495	Eh
One Electron Energy	-10928.96133599	Eh
Two Electron Energy	4606.69051104	Eh
Potential Energy	-5406.94586330	Eh
Kinetic Energy	2699.66320986	Eh
Virial Ratio	2.00282237
Dispersion correction	-0.020298833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.82909	46.43239	-3.39670
y	-5.50656	4.97029	-0.53627
z	-0.59977	0.96048	0.36070
μ [Debye]			8.78863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28265344	Eh
Final Single Point Energy	-2707.30295228
CPCM Dielectric	-0.03145555	Eh
Nuclear Repulsion	3614.98817151	Eh
Dispersion correction	-0.020298833	Eh

Report data

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