Lufenuron_CONF17_water

Title:	Lufenuron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343551
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_CONF17_water
Cl	2.877347	-1.959679	-1.211274
Cl	-0.842132	2.649671	0.606455
F	6.626294	0.516297	1.628226
F	4.175316	1.647955	1.609480
F	4.122940	-0.490253	1.470963
F	7.755722	-0.435958	-0.549025
F	5.950777	-0.302272	-1.715034
F	6.069677	-1.672138	-0.055009
F	-6.117975	0.491199	2.376152
F	-6.144491	-0.639426	-2.155187
O	3.739124	0.716164	-0.369569
O	-2.089494	-2.147608	-0.996331
O	-4.091727	1.153727	0.451875
N	-1.776188	-0.013597	-0.226233
N	-3.892065	-0.964788	-0.358860
C	5.943712	0.652984	0.446811
C	4.451057	0.617323	0.780613
C	2.376791	0.523052	-0.302947
C	-0.395467	0.117677	-0.281793
C	6.423852	-0.461267	-0.482148
C	1.838073	-0.691386	-0.694074
C	1.535961	1.545644	0.090435
C	0.170454	1.341702	0.101097
C	0.470146	-0.894022	-0.693996
C	-2.513532	-1.098393	-0.556815
C	-6.076437	-0.074726	0.110094
C	-4.600641	0.110655	0.084809
C	-6.795948	0.171630	1.272896
C	-6.809183	-0.417164	-1.018316
C	-8.168792	0.071232	1.330897
C	-8.183852	-0.512518	-1.014301
C	-8.855227	-0.267313	0.173609
H	6.184676	1.618907	-0.007400
H	1.940951	2.508398	0.369972
H	0.084908	-1.848969	-1.008450
H	-2.305567	0.779386	0.130220
H	-4.405366	-1.804433	-0.598195
H	-8.689926	0.254597	2.260440
H	-8.715409	-0.768848	-1.920453
H	-9.933181	-0.343109	0.199126

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	1.719347
Cl2	C23	1.729595
F3	C16	1.371256
F4	C17	1.351020
F5	C17	1.345722
F6	C20	1.333788
F7	C20	1.330070
F8	C20	1.331952
F9	C28	1.333771
F10	C29	1.335549
O11	C18	1.377564
O11	C17	1.356295
O12	C25	1.214016
O13	C27	1.217263
N14	C19	1.388060
N14	H36	1.017901
N14	C25	1.352680
N15	H37	1.012800
N15	C25	1.399067
N15	C27	1.362167
C16	C17	1.529939
C16	H33	1.094248
C16	C20	1.528089
C18	C22	1.381101
C18	C21	1.384939
C19	C24	1.393819
C19	C23	1.401823
C21	C24	1.382854
C22	C23	1.380694
C22	H34	1.081228
C24	H35	1.076668
C26	C27	1.487609
C26	C28	1.389423
C26	C29	1.388341
C28	C30	1.377732
C29	C31	1.377978
C30	H38	1.081320
C30	C32	1.387487
C31	H39	1.081374
C31	C32	1.386362
C32	H40	1.080917

Solvation input


CPCM Dielectric	-0.03784368Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2707.27077964	Eh
Nuclear Repulsion	3662.29548706	Eh
Electronic Energy	-6369.56626669	Eh
One Electron Energy	-11024.00480963	Eh
Two Electron Energy	4654.43854293	Eh
Potential Energy	-5406.93511089	Eh
Kinetic Energy	2699.66433125	Eh
Virial Ratio	2.00281755
Dispersion correction	-0.020850949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.81373	44.35556	-3.45816
y	0.24919	0.42562	0.67481
z	-2.17826	1.82797	-0.35029
μ [Debye]			8.99989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27077964	Eh
Final Single Point Energy	-2707.29163058
CPCM Dielectric	-0.03784368	Eh
Nuclear Repulsion	3662.29548706	Eh
Dispersion correction	-0.020850949	Eh

Report data

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