Lufenuron_CONF88_octanol

Title:	Lufenuron_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343558
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_CONF88_octanol
Cl	2.454672	-2.401774	-1.256328
Cl	-0.479648	2.372360	1.399894
F	6.657712	0.692713	-1.519704
F	3.968861	0.453291	-1.906295
F	4.532820	1.798272	-0.334379
F	6.041845	-1.087065	1.440410
F	6.649784	0.974519	1.275628
F	7.878067	-0.580907	0.441202
F	-6.170430	-1.832582	-1.864857
F	-6.229319	1.576317	1.330928
O	3.725401	-0.209428	0.207586
O	-2.176402	-0.331490	2.144288
O	-4.123469	0.137684	-1.459663
N	-1.817102	0.096852	-0.052989
N	-3.976312	-0.186555	0.789673
C	5.897921	-0.110207	-0.707609
C	4.489985	0.491855	-0.664463
C	2.357666	-0.091058	0.129501
C	-0.416684	0.040841	0.037841
C	6.617008	-0.195120	0.639028
C	1.636235	-1.079712	-0.525972
C	1.703010	0.962435	0.739694
C	0.319958	1.029764	0.685095
C	0.255736	-1.016656	-0.557624
C	-2.595937	-0.147787	1.021666
C	-6.139168	-0.130107	-0.263730
C	-4.654921	-0.038406	-0.382067
C	-6.853256	-1.015685	-1.062436
C	-6.882971	0.697072	0.566827
C	-8.228847	-1.098552	-1.035288
C	-8.260453	0.662778	0.616556
C	-8.925302	-0.246480	-0.191092
H	5.837253	-1.115285	-1.136583
H	2.266850	1.721498	1.264542
H	-0.314778	-1.792187	-1.051100
H	-2.247342	0.125187	-0.971258
H	-4.510777	-0.395718	1.623456
H	-8.743862	-1.813952	-1.661875
H	-8.799059	1.336044	1.269380
H	-10.005397	-0.292050	-0.162707

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	1.717879
Cl2	C23	1.718392
F3	C16	1.371664
F4	C17	1.347295
F5	C17	1.348153
F6	C20	1.329884
F7	C20	1.332062
F8	C20	1.333505
F9	C28	1.333211
F10	C29	1.335733
O11	C18	1.375066
O11	C17	1.355307
O12	C25	1.212451
O13	C27	1.214357
N14	C19	1.404478
N14	H36	1.014459
N14	C25	1.349561
N15	C25	1.400271
N15	H37	1.012223
N15	C27	1.362143
C16	C17	1.531869
C16	H33	1.094478
C16	C20	1.528963
C18	C22	1.382302
C18	C21	1.388360
C19	C23	1.392677
C19	C24	1.387453
C21	C24	1.382301
C22	H34	1.081461
C22	C23	1.385766
C24	H35	1.081875
C26	C29	1.388270
C26	C27	1.491778
C26	C28	1.390000
C28	C30	1.378352
C29	C31	1.378806
C30	C32	1.386991
C30	H38	1.081503
C31	H39	1.081463
C31	C32	1.386027
C32	H40	1.081428

Solvation input


CPCM Dielectric	-0.03668200Eh
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	-2707.28094248	Eh
Nuclear Repulsion	3632.88539395	Eh
Electronic Energy	-6340.16633643	Eh
One Electron Energy	-10964.91523748	Eh
Two Electron Energy	4624.74890105	Eh
Potential Energy	-5406.93684257	Eh
Kinetic Energy	2699.65590009	Eh
Virial Ratio	2.00282445
Dispersion correction	-0.020737379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.17593	45.90761	-3.26832
y	-3.84695	2.86138	-0.98557
z	0.08213	-0.52422	-0.44210
μ [Debye]			8.74936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28094248	Eh
Final Single Point Energy	-2707.30167986
CPCM Dielectric	-0.036682	Eh
Nuclear Repulsion	3632.88539395	Eh
Dispersion correction	-0.020737379	Eh

Report data

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