Hexaflumuron_CONF3_water

Title:	Hexaflumuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343593
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H8Cl2F6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Hexaflumuron_CONF3_water
Cl	-2.831585	-2.602955	0.731451
Cl	-3.185201	2.082773	-1.874092
F	-4.772564	1.517909	0.663524
F	-4.637825	-0.355236	1.693644
F	-7.191761	0.378990	1.259087
F	-6.661008	-1.377905	0.080032
F	5.817696	0.358747	-2.067398
F	5.470995	-0.707413	2.473926
O	-4.252498	-0.315054	-0.513254
O	1.803714	2.117444	-1.214529
O	3.497853	-1.230335	0.509071
N	1.289445	0.082662	-0.311360
N	3.485606	0.843678	-0.431636
C	-0.097879	0.054744	-0.415456
C	-2.886022	-0.185419	-0.460634
C	-0.723249	-1.065566	0.133492
C	-0.870330	1.034537	-1.033622
C	-2.096797	-1.179783	0.106079
C	-2.248922	0.897794	-1.047850
C	-4.982197	0.197641	0.516963
C	5.579896	-0.162691	0.200988
C	2.128324	1.070025	-0.690775
C	4.096005	-0.249505	0.107979
C	-6.460034	-0.050035	0.209452
C	6.396208	0.119419	-0.887555
C	6.220525	-0.439505	1.404152
C	7.771962	0.136957	-0.804880
C	7.591675	-0.418467	1.538696
C	8.360995	-0.130733	0.421035
H	-0.130136	-1.850030	0.585764
H	-0.426393	1.895864	-1.503173
H	1.717383	-0.725098	0.133894
H	4.066733	1.631542	-0.689588
H	-6.777652	0.464012	-0.698782
H	8.367853	0.351506	-1.681312
H	8.046956	-0.624051	2.497755
H	9.438456	-0.117184	0.507134

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	C18	1.719425
Cl2	C19	1.721473
F3	C20	1.344817
F4	C20	1.344932
F5	C24	1.349526
F6	C24	1.349214
F7	C25	1.335658
F8	C26	1.333412
O9	C15	1.373620
O9	C20	1.362595
O10	C22	1.215227
O11	C23	1.216835
N12	C22	1.350022
N12	H32	1.016788
N12	C14	1.391504
N13	H33	1.012412
N13	C22	1.400214
N13	C23	1.363386
C14	C17	1.392409
C14	C16	1.395538
C15	C18	1.390252
C15	C19	1.387108
C16	H30	1.082459
C16	C18	1.378561
C17	H31	1.076774
C17	C19	1.385430
C20	C24	1.529676
C21	C23	1.489335
C21	C26	1.390912
C21	C25	1.389560
C24	H34	1.090878
C25	C27	1.378347
C26	C28	1.377896
C27	H35	1.081319
C27	C29	1.386177
C28	H36	1.081360
C28	C29	1.387015
C29	H37	1.080980

Solvation input


CPCM Dielectric	-0.03894414Eh
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	-2469.42722036	Eh
Nuclear Repulsion	3080.46771932	Eh
Electronic Energy	-5549.89493968	Eh
One Electron Energy	-9532.55623040	Eh
Two Electron Energy	3982.66129072	Eh
Potential Energy	-4931.97681637	Eh
Kinetic Energy	2462.54959601	Eh
Virial Ratio	2.00279289
Dispersion correction	-0.017919971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.01454	-38.00104	4.01351
y	1.84137	-1.63221	0.20916
z	-3.08831	2.72322	-0.36510
μ [Debye]			10.25743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.42722036	Eh
Final Single Point Energy	-2469.44514033
CPCM Dielectric	-0.03894414	Eh
Nuclear Repulsion	3080.46771932	Eh
Dispersion correction	-0.017919971	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License