Lufenuron_CONF23_octanol

Title:	Lufenuron_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343563
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_CONF23_octanol
Cl	2.578140	-2.010695	-2.011828
Cl	-0.763345	2.405239	0.769045
F	6.070057	1.608949	-0.521606
F	4.178965	0.849492	1.306739
F	4.210085	-1.172380	0.577834
F	6.889586	0.540646	1.890729
F	8.160907	0.085486	0.221586
F	6.873738	-1.437224	1.032455
F	-6.060381	0.510329	2.513001
F	-6.368304	-0.427753	-2.052083
O	3.634784	0.468604	-0.820043
O	-2.321988	-2.189091	-1.099543
O	-4.112262	1.177494	0.479886
N	-1.883897	-0.069565	-0.352335
N	-4.040691	-0.933267	-0.372740
C	5.882609	0.276889	-0.256106
C	4.435539	0.103067	0.212943
C	2.276164	0.309487	-0.677627
C	-0.505294	0.009755	-0.490615
C	6.957005	-0.139501	0.748691
C	1.649211	-0.809495	-1.202755
C	1.516053	1.295013	-0.078268
C	0.146555	1.145062	0.010737
C	0.276563	-0.960705	-1.116311
C	-2.680152	-1.124938	-0.642971
C	-6.159224	0.027362	0.229385
C	-4.679299	0.162455	0.126957
C	-6.805549	0.246273	1.439338
C	-6.962188	-0.246051	-0.869582
C	-8.175729	0.176016	1.571187
C	-8.336829	-0.312119	-0.790410
C	-8.933916	-0.102935	0.443389
H	6.023276	-0.305703	-1.171992
H	1.989292	2.191606	0.298511
H	-0.179510	-1.840945	-1.538005
H	-2.357837	0.735421	0.052611
H	-4.598552	-1.752947	-0.578961
H	-8.639136	0.336609	2.535226
H	-8.925650	-0.518079	-1.674065
H	-10.010681	-0.156354	0.527769

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	1.720578
Cl2	C23	1.729449
F3	C16	1.371135
F4	C17	1.348840
F5	C17	1.345637
F6	C20	1.330938
F7	C20	1.333356
F8	C20	1.330992
F9	C28	1.333324
F10	C29	1.335673
O11	C17	1.357161
O11	C18	1.375300
O12	C25	1.212090
O13	C27	1.215070
N14	C19	1.387789
N14	H36	1.018137
N14	C25	1.353626
N15	C25	1.400296
N15	H37	1.012725
N15	C27	1.363130
C16	C17	1.531089
C16	C20	1.528831
C16	H33	1.094554
C18	C22	1.381398
C18	C21	1.385983
C19	C24	1.394485
C19	C23	1.401850
C21	C24	1.383654
C22	H34	1.081571
C22	C23	1.380555
C24	H35	1.077335
C26	C27	1.489604
C26	C28	1.389116
C26	C29	1.388249
C28	C30	1.378301
C29	C31	1.378503
C30	H38	1.081623
C30	C32	1.387296
C31	H39	1.081654
C31	C32	1.386554
C32	H40	1.081386

Solvation input


CPCM Dielectric	-0.03106351Eh
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	-2707.28310963	Eh
Nuclear Repulsion	3615.91671379	Eh
Electronic Energy	-6323.19982342	Eh
One Electron Energy	-10930.89216331	Eh
Two Electron Energy	4607.69233989	Eh
Potential Energy	-5406.93511774	Eh
Kinetic Energy	2699.65200811	Eh
Virial Ratio	2.00282670
Dispersion correction	-0.020206368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.73681	46.30297	-3.43383
y	-2.28316	1.90555	-0.37760
z	-4.41664	4.00861	-0.40804
μ [Debye]			8.84177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28310963	Eh
Final Single Point Energy	-2707.30331599
CPCM Dielectric	-0.03106351	Eh
Nuclear Repulsion	3615.91671379	Eh
Dispersion correction	-0.020206368	Eh

Report data

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