Hexaflumuron_CONF4_water

Title:	Hexaflumuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343592
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_CONF4_water
Cl	-2.733209	-2.718678	1.075178
Cl	-3.260446	1.718340	-1.905549
F	-4.627277	1.287416	0.810495
F	-4.786860	-0.606059	1.810301
F	-6.664488	0.618009	-0.875837
F	-7.179081	0.442472	1.239854
F	5.781916	-0.094636	-2.158377
F	5.512292	-0.092224	2.505198
O	-4.237307	-0.584057	-0.357540
O	1.720669	1.984259	-1.284046
O	3.553568	-1.174380	0.643329
N	1.293337	-0.015580	-0.262724
N	3.461918	0.795491	-0.497578
C	-0.094986	-0.089060	-0.329039
C	-2.874257	-0.417210	-0.323489
C	-0.680554	-1.171793	0.328064
C	-0.902955	0.809646	-1.021008
C	-2.050897	-1.332169	0.321774
C	-2.275741	0.632518	-1.004673
C	-4.976243	0.002667	0.625304
C	5.594564	-0.089232	0.172158
C	2.090055	0.975153	-0.717017
C	4.111248	-0.223452	0.128617
C	-6.451345	-0.104712	0.243241
C	6.386004	-0.053046	-0.967169
C	6.252522	-0.071779	1.395255
C	7.762804	-0.001471	-0.913233
C	7.624562	-0.008064	1.500233
C	8.372374	0.023202	0.331968
H	-0.060929	-1.893353	0.845136
H	-0.489172	1.637962	-1.570464
H	1.758142	-0.779192	0.222497
H	4.021594	1.565269	-0.844849
H	-6.761111	-1.138235	0.082908
H	8.344009	0.014475	-1.824807
H	8.097184	0.017011	2.472459
H	9.450694	0.066920	0.393767

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	1.719178
Cl2	C19	1.720532
F3	C20	1.344118
F4	C20	1.345597
F5	C24	1.349108
F6	C24	1.349906
F7	C25	1.336274
F8	C26	1.334291
O9	C15	1.373646
O9	C20	1.362444
O10	C22	1.215016
O11	C23	1.216634
N12	H32	1.017146
N12	C22	1.350072
N12	C14	1.391847
N13	H33	1.013110
N13	C22	1.400871
N13	C23	1.360880
C14	C17	1.392590
C14	C16	1.395344
C15	C18	1.389761
C15	C19	1.387142
C16	C18	1.379710
C16	H30	1.082565
C17	H31	1.076673
C17	C19	1.384262
C20	C24	1.527556
C21	C23	1.490012
C21	C25	1.387715
C21	C26	1.388949
C24	H34	1.090794
C25	C27	1.378821
C26	C28	1.377524
C27	H35	1.081213
C27	C29	1.386618
C28	C29	1.387459
C28	H36	1.081306
C29	H37	1.080974

Solvation input


CPCM Dielectric	-0.03914511Eh
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	-2469.42703613	Eh
Nuclear Repulsion	3083.17800124	Eh
Electronic Energy	-5552.60503737	Eh
One Electron Energy	-9538.01330871	Eh
Two Electron Energy	3985.40827134	Eh
Potential Energy	-4931.98863727	Eh
Kinetic Energy	2462.56160113	Eh
Virial Ratio	2.00278792
Dispersion correction	-0.017984711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.02953	-38.05174	3.97780
y	-0.57601	-0.25735	-0.83336
z	-2.19453	2.22811	0.03358
μ [Debye]			10.33062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2469.42703613	Eh
Final Single Point Energy	-2469.44502084
CPCM Dielectric	-0.03914511	Eh
Nuclear Repulsion	3083.17800124	Eh
Dispersion correction	-0.017984711	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License