Lufenuron_CONF9_gas

Title:	Lufenuron_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343574
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_CONF9_gas
Cl	2.702177	-2.302659	1.404394
Cl	-0.615780	2.078797	-1.455219
F	6.248352	-0.692792	1.324112
F	4.306210	2.055364	0.360082
F	4.088575	0.637094	1.961815
F	7.850049	0.236377	-0.803886
F	6.097806	1.172845	-1.639488
F	6.140334	-0.959454	-1.312217
F	-6.235407	0.110276	-2.502007
F	-6.081828	-0.015030	2.165130
O	3.785299	-0.056816	-0.132983
O	-2.243597	-2.210096	1.003744
O	-4.050492	1.078874	-0.737563
N	-1.774570	-0.200203	0.003823
N	-3.963005	-0.940029	0.312270
C	5.988511	0.435756	0.603424
C	4.490261	0.753327	0.686662
C	2.414420	-0.058076	-0.044367
C	-0.384111	-0.193838	0.017529
C	6.515464	0.209898	-0.817844
C	1.773814	-1.087505	0.626623
C	1.661954	0.910493	-0.680501
C	0.282538	0.844872	-0.645932
C	0.392297	-1.161588	0.654098
C	-2.584516	-1.180591	0.475356
C	-6.100845	0.042900	-0.170727
C	-4.608869	0.133430	-0.232642
C	-6.863067	0.081952	-1.331626
C	-6.789336	0.000648	1.033652
C	-8.242849	0.060809	-1.308423
C	-8.167260	-0.013487	1.103712
C	-8.885545	0.015366	-0.080985
H	6.531452	1.278103	1.044912
H	2.147213	1.706895	-1.226319
H	-0.078091	-1.978693	1.174725
H	-2.239205	0.588855	-0.439354
H	-4.521308	-1.697552	0.676730
H	-8.797823	0.080163	-2.235533
H	-8.661036	-0.040534	2.064837
H	-9.966073	0.002727	-0.047336

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	1.715630
Cl2	C23	1.727568
F3	C16	1.364012
F4	C17	1.354928
F5	C17	1.341968
F6	C20	1.334921
F7	C20	1.332968
F8	C20	1.323824
F9	C28	1.328364
F10	C29	1.334562
O11	C18	1.373741
O11	C17	1.350970
O12	C25	1.206358
O13	C27	1.208551
N14	C19	1.390541
N14	C25	1.356288
N14	H36	1.017302
N15	C25	1.408793
N15	H37	1.009145
N15	C27	1.366157
C16	H33	1.095100
C16	C17	1.533797
C16	C20	1.532545
C18	C21	1.385759
C18	C22	1.381665
C19	C24	1.394478
C19	C23	1.401257
C21	C24	1.383775
C22	H34	1.080578
C22	C23	1.381409
C24	H35	1.077023
C26	C27	1.496002
C26	C28	1.389314
C26	C29	1.387924
C28	C30	1.380139
C29	C31	1.379776
C30	C32	1.386264
C30	H38	1.080696
C31	C32	1.385739
C31	H39	1.080883
C32	H40	1.081126

Total SCF energy

	Value	Units
Total Energy	-2707.25998133	Eh
Nuclear Repulsion	3644.12236556	Eh
Electronic Energy	-6351.38234689	Eh
One Electron Energy	-10987.34924433	Eh
Two Electron Energy	4635.96689744	Eh
Potential Energy	-5406.96168787	Eh
Kinetic Energy	2699.70170654	Eh
Virial Ratio	2.00279967
Dispersion correction	-0.020537142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.62030	45.02258	-2.59772
y	-2.12306	2.53562	0.41256
z	1.41556	-1.34246	0.07310
μ [Debye]			6.68822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.25998133	Eh
Final Single Point Energy	-2707.28051847
Nuclear Repulsion	3644.12236556	Eh
Dispersion correction	-0.020537142	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License