Lufenuron_CONF12_octanol

Title:	Lufenuron_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343572
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_CONF12_octanol
Cl	2.733266	-2.310473	1.309820
Cl	-0.689797	2.050921	-1.455882
F	5.996776	-0.863759	1.213255
F	4.371003	2.038058	0.066005
F	3.963768	0.786401	1.766924
F	6.168336	-0.833983	-1.457183
F	7.937735	-0.022526	-0.559396
F	6.518978	1.294477	-1.503038
F	-6.112959	-2.148951	-0.874786
F	-6.196930	2.296870	0.576838
O	3.757704	-0.078445	-0.271733
O	-2.250770	-2.036867	1.369774
O	-4.024664	1.022656	-0.744356
N	-1.794239	-0.203682	0.075355
N	-3.975300	-0.839402	0.561619
C	5.933423	0.353448	0.586708
C	4.461796	0.768171	0.516800
C	2.387547	-0.084319	-0.156040
C	-0.407313	-0.209489	0.030478
C	6.637645	0.196049	-0.760228
C	1.770864	-1.104654	0.549840
C	1.613287	0.878253	-0.774110
C	0.237036	0.816333	-0.675538
C	0.392471	-1.177750	0.637336
C	-2.603954	-1.083661	0.709390
C	-6.094413	0.070247	-0.134707
C	-4.606814	0.137389	-0.148806
C	-6.803239	-1.060718	-0.520643
C	-6.843119	1.194645	0.197164
C	-8.180285	-1.095111	-0.574412
C	-8.220993	1.202051	0.173197
C	-8.881164	0.047078	-0.219227
H	6.472896	1.100639	1.177742
H	2.078330	1.668202	-1.348019
H	-0.054209	-1.988401	1.188576
H	-2.273879	0.546176	-0.419806
H	-4.545624	-1.492482	1.083515
H	-8.691445	-1.993386	-0.893216
H	-8.765423	2.092974	0.455721
H	-9.961980	0.038285	-0.250459

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	1.719822
Cl2	C23	1.729787
F3	C16	1.370463
F4	C17	1.350582
F5	C17	1.345799
F6	C20	1.329272
F7	C20	1.333545
F8	C20	1.331312
F9	C28	1.336471
F10	C29	1.332896
O11	C18	1.375045
O11	C17	1.354359
O12	C25	1.212208
O13	C27	1.215432
N14	C19	1.387664
N14	C25	1.353515
N14	H36	1.018590
N15	C25	1.400746
N15	H37	1.012007
N15	C27	1.362951
C16	C20	1.528051
C16	H33	1.094827
C16	C17	1.530545
C18	C21	1.385514
C18	C22	1.381316
C19	C24	1.394798
C19	C23	1.402125
C21	C24	1.383100
C22	H34	1.081506
C22	C23	1.381165
C24	H35	1.077285
C26	C29	1.391032
C26	C27	1.489180
C26	C28	1.389411
C28	C30	1.378524
C29	C31	1.378102
C30	C32	1.386356
C30	H38	1.081581
C31	C32	1.387006
C31	H39	1.081650
C32	H40	1.081303

Solvation input


CPCM Dielectric	-0.03187834Eh
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	-2707.28314170	Eh
Nuclear Repulsion	3646.14842216	Eh
Electronic Energy	-6353.43156386	Eh
One Electron Energy	-10991.81575194	Eh
Two Electron Energy	4638.38418809	Eh
Potential Energy	-5406.94062981	Eh
Kinetic Energy	2699.65748811	Eh
Virial Ratio	2.00282467
Dispersion correction	-0.020557542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.92061	44.73942	-3.18119
y	-2.03334	2.65101	0.61768
z	1.79747	-1.60451	0.19296
μ [Debye]			8.25155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.2831417	Eh
Final Single Point Energy	-2707.30369924
CPCM Dielectric	-0.03187834	Eh
Nuclear Repulsion	3646.14842216	Eh
Dispersion correction	-0.020557542	Eh

Report data

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