Lufenuron_CONF25_water

Title:	Lufenuron_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343547
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_CONF25_water
Cl	2.623760	-2.733960	0.246708
Cl	-0.776402	2.383173	1.043825
F	6.105144	-1.126518	0.579196
F	4.143909	-0.329429	-1.209123
F	4.169957	1.654751	-0.381989
F	6.793791	1.934587	-0.998875
F	6.842719	-0.052161	-1.835072
F	8.146069	0.458319	-0.208165
F	-5.966497	1.591649	-1.956415
F	-6.411231	-1.268141	1.699801
O	3.655419	-0.061784	0.947672
O	-2.318286	-2.426552	-0.229149
O	-4.109571	1.251162	0.345304
N	-1.875689	-0.250905	0.333642
N	-4.036169	-0.979600	-0.113454
C	5.887114	0.204753	0.332486
C	4.425197	0.363764	-0.089742
C	2.291385	-0.111159	0.754221
C	-0.493451	-0.259481	0.468832
C	6.922083	0.643491	-0.703020
C	1.676708	-1.311762	0.438715
C	1.518525	1.018487	0.941879
C	0.147547	0.942280	0.799420
C	0.302257	-1.391879	0.303604
C	-2.674952	-1.286919	-0.008394
C	-6.147235	0.148703	-0.132679
C	-4.672698	0.210002	0.066168
C	-6.751513	0.876279	-1.147897
C	-6.976886	-0.589687	0.697307
C	-8.113759	0.863675	-1.357255
C	-8.345204	-0.627031	0.535242
C	-8.902322	0.103008	-0.505214
H	6.048613	0.782325	1.247734
H	1.982697	1.954271	1.221625
H	-0.142530	-2.342844	0.064074
H	-2.351316	0.638803	0.468852
H	-4.601310	-1.775966	-0.383831
H	-8.548613	1.431963	-2.168723
H	-8.960470	-1.210839	1.206348
H	-9.973085	0.082601	-0.653005

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	1.719425
Cl2	C23	1.729043
F3	C16	1.371381
F4	C17	1.346348
F5	C17	1.348037
F6	C20	1.330758
F7	C20	1.331079
F8	C20	1.333159
F9	C28	1.334805
F10	C29	1.336136
O11	C18	1.378568
O11	C17	1.360102
O12	C25	1.214375
O13	C27	1.216159
N14	C19	1.388860
N14	C25	1.352455
N14	H36	1.017882
N15	C25	1.399426
N15	H37	1.013256
N15	C27	1.361097
C16	C17	1.529955
C16	H33	1.094235
C16	C20	1.528373
C18	C21	1.385215
C18	C22	1.381531
C19	C24	1.393835
C19	C23	1.401569
C21	C24	1.383398
C22	H34	1.081390
C22	C23	1.380465
C24	H35	1.076821
C26	C27	1.489146
C26	C28	1.387511
C26	C29	1.386513
C28	C30	1.378297
C29	C31	1.378388
C30	C32	1.387955
C30	H38	1.081910
C31	C32	1.387763
C31	H39	1.081558
C32	H40	1.081107

Solvation input


CPCM Dielectric	-0.03827629Eh
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	-2707.27037038	Eh
Nuclear Repulsion	3620.97615020	Eh
Electronic Energy	-6328.24652058	Eh
One Electron Energy	-10941.19723078	Eh
Two Electron Energy	4612.95071020	Eh
Potential Energy	-5406.91423176	Eh
Kinetic Energy	2699.64386138	Eh
Virial Ratio	2.00282501
Dispersion correction	-0.020268572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.50693	46.09744	-3.40949
y	-2.60935	3.21694	0.60759
z	3.22830	-2.74390	0.48440
μ [Debye]			8.88847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27037038	Eh
Final Single Point Energy	-2707.29063896
CPCM Dielectric	-0.03827629	Eh
Nuclear Repulsion	3620.9761502	Eh
Dispersion correction	-0.020268572	Eh

Report data

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