Lufenuron_CONF11_gas

Title:	Lufenuron_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343589
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_CONF11_gas
Cl	2.666804	-2.593012	-0.748886
Cl	-0.607603	2.554258	0.326589
F	6.091487	-1.476158	0.077114
F	4.360766	1.204762	1.554764
F	4.023905	-0.911939	1.691462
F	6.146656	0.620236	-1.638714
F	7.931929	0.503492	-0.448763
F	6.457033	2.015110	-0.022108
F	-6.189080	1.712190	1.742915
F	-6.184134	-1.444988	-1.706672
O	3.774248	0.085841	-0.284827
O	-2.218820	-2.355384	0.004787
O	-4.080552	1.327208	-0.135881
N	-1.785247	-0.109838	-0.135447
N	-3.959747	-0.937175	0.043954
C	5.962034	-0.215122	0.581724
C	4.480139	0.045981	0.866790
C	2.403695	0.027649	-0.210402
C	-0.394560	-0.108491	-0.166610
C	6.620962	0.749750	-0.408521
C	1.753541	-1.176898	-0.429076
C	1.660236	1.169196	0.017162
C	0.280214	1.101448	0.037315
C	0.372339	-1.245794	-0.416336
C	-2.579553	-1.205068	-0.033395
C	-6.116313	0.137518	0.016081
C	-4.626696	0.252374	-0.041305
C	-6.845924	0.929385	0.897513
C	-6.847605	-0.677640	-0.838753
C	-8.224874	0.904100	0.946880
C	-8.226407	-0.719420	-0.837071
C	-8.907490	0.078376	0.067901
H	6.501014	-0.147779	1.533131
H	2.154148	2.118842	0.165906
H	-0.104649	-2.195456	-0.590913
H	-2.257024	0.790947	-0.121748
H	-4.497431	-1.785519	0.137837
H	-8.748408	1.523299	1.661556
H	-8.748809	-1.359940	-1.533539
H	-9.988120	0.055897	0.089073

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	1.715140
Cl2	C23	1.727008
F3	C16	1.364405
F4	C17	1.352897
F5	C17	1.343817
F6	C20	1.324807
F7	C20	1.334502
F8	C20	1.333163
F9	C28	1.326247
F10	C29	1.335028
O11	C17	1.351330
O11	C18	1.373805
O12	C25	1.206156
O13	C27	1.209333
N14	C19	1.391037
N14	C25	1.356785
N14	H36	1.016944
N15	C25	1.408078
N15	H37	1.008764
N15	C27	1.366425
C16	C17	1.531486
C16	H33	1.095541
C16	C20	1.531584
C18	C21	1.386164
C18	C22	1.381176
C19	C24	1.394258
C19	C23	1.400306
C21	C24	1.382978
C22	H34	1.080695
C22	C23	1.381831
C24	H35	1.076965
C26	C27	1.495140
C26	C28	1.391513
C26	C29	1.389249
C28	C30	1.380065
C29	C31	1.379436
C30	C32	1.385781
C30	H38	1.080859
C31	C32	1.385398
C31	H39	1.080850
C32	H40	1.081071

Total SCF energy

	Value	Units
Total Energy	-2707.25998059	Eh
Nuclear Repulsion	3641.89505155	Eh
Electronic Energy	-6349.15503214	Eh
One Electron Energy	-10982.96439505	Eh
Two Electron Energy	4633.80936291	Eh
Potential Energy	-5406.97093793	Eh
Kinetic Energy	2699.71095734	Eh
Virial Ratio	2.00279623
Dispersion correction	-0.020463259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.88367	45.25099	-2.63268
y	-2.91206	3.07368	0.16163
z	0.67422	-0.22885	0.44537
μ [Debye]			6.79924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.25998059	Eh
Final Single Point Energy	-2707.28044385
Nuclear Repulsion	3641.89505155	Eh
Dispersion correction	-0.020463259	Eh

Report data

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