Lufenuron_CONF10_octanol

Title:	Lufenuron_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343573
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_CONF10_octanol
Cl	2.650178	-2.817229	0.623033
Cl	-0.599375	2.397135	-0.181747
F	6.694497	0.096109	-1.616059
F	4.156559	-1.077352	-1.671299
F	4.245536	1.056549	-1.537808
F	6.028894	2.030996	0.416669
F	7.772466	0.795477	0.651943
F	6.003251	0.384892	1.806390
F	-6.081242	-1.505646	-1.725442
F	-6.191563	1.803298	1.569232
O	3.766714	-0.114802	0.303074
O	-2.311196	-2.431033	0.713125
O	-3.989120	1.209626	-0.249814
N	-1.792496	-0.273989	0.150992
N	-3.996259	-0.994846	0.316126
C	5.975523	-0.183322	-0.483222
C	4.490413	-0.070863	-0.840518
C	2.395764	-0.169067	0.214483
C	-0.404919	-0.291646	0.183564
C	6.441324	0.778467	0.612689
C	1.740545	-1.379293	0.372279
C	1.657631	0.985764	0.044148
C	0.278869	0.922416	0.028114
C	0.358719	-1.445021	0.361418
C	-2.633085	-1.302798	0.410308
C	-6.083892	0.138602	-0.064819
C	-4.594650	0.182426	-0.016843
C	-6.782090	-0.686059	-0.936080
C	-6.836224	1.004405	0.718536
C	-8.157372	-0.670805	-1.032616
C	-8.212397	1.048127	0.665447
C	-8.864355	0.202758	-0.220263
H	6.186831	-1.206838	-0.157762
H	2.157074	1.940567	-0.047224
H	-0.118858	-2.402694	0.485268
H	-2.243940	0.613678	-0.061621
H	-4.592910	-1.777423	0.555828
H	-8.662595	-1.323195	-1.731941
H	-8.761034	1.728835	1.302344
H	-9.943716	0.228174	-0.280450

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	1.719875
Cl2	C23	1.729205
F3	C16	1.370520
F4	C17	1.347099
F5	C17	1.348049
F6	C20	1.333173
F7	C20	1.331829
F8	C20	1.331064
F9	C28	1.336414
F10	C29	1.333230
O11	C17	1.354058
O11	C18	1.374881
O12	C25	1.211703
O13	C27	1.214941
N14	C19	1.388072
N14	C25	1.353618
N14	H36	1.018312
N15	C27	1.361951
N15	C25	1.400696
N15	H37	1.012855
C16	C17	1.531620
C16	H33	1.094605
C16	C20	1.530696
C18	C21	1.385229
C18	C22	1.381119
C19	C24	1.394650
C19	C23	1.402026
C21	C24	1.383431
C22	H34	1.081407
C22	C23	1.380310
C24	H35	1.077291
C26	C27	1.490659
C26	C28	1.388035
C26	C29	1.388979
C28	C30	1.378750
C29	C31	1.377890
C30	H38	1.081628
C30	C32	1.386670
C31	H39	1.081667
C31	C32	1.387148
C32	H40	1.081336

Solvation input


CPCM Dielectric	-0.03098868Eh
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	-2707.28348358	Eh
Nuclear Repulsion	3638.68565179	Eh
Electronic Energy	-6345.96913537	Eh
One Electron Energy	-10976.41858201	Eh
Two Electron Energy	4630.44944664	Eh
Potential Energy	-5406.94136424	Eh
Kinetic Energy	2699.65788066	Eh
Virial Ratio	2.00282466
Dispersion correction	-0.020490229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.14253	44.75750	-3.38504
y	-4.84390	4.34497	-0.49893
z	1.40738	-1.13329	0.27409
μ [Debye]			8.72490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28348358	Eh
Final Single Point Energy	-2707.30397381
CPCM Dielectric	-0.03098868	Eh
Nuclear Repulsion	3638.68565179	Eh
Dispersion correction	-0.020490229	Eh

Report data

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