Metaflumizone_E_CONF79_water

Title:	Metaflumizone_E_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346550
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H16F6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Metaflumizone_E_CONF79_water
F	-0.363303	-5.257693	-0.110348
F	-1.021692	-5.129781	1.927138
F	0.355172	-3.670435	1.146856
F	8.528991	1.116319	0.938300
F	6.776636	0.559214	2.055978
F	6.893610	2.500141	1.156985
O	6.727475	0.714808	-0.165492
O	0.765618	2.863015	-2.061224
N	-1.267530	0.199059	-1.225714
N	-0.887958	1.372722	-1.734379
N	1.253958	0.812790	-1.149238
N	-7.470989	4.205502	2.591447
C	-3.640691	0.566272	-1.802070
C	-2.481005	-0.195183	-1.220548
C	-2.725598	-1.514630	-0.595866
C	-4.464720	1.322118	-0.787697
C	-1.656118	-2.311010	-0.173034
C	-1.884495	-3.539355	0.422098
C	-4.021391	-1.988975	-0.401541
C	-3.872697	2.004445	0.273270
C	-5.849092	1.380797	-0.937011
C	-3.183249	-4.008758	0.602638
C	-4.244237	-3.223791	0.191258
C	-0.729921	-4.393792	0.847553
C	-4.640054	2.743457	1.155443
C	-6.629851	2.115119	-0.064197
C	-6.021875	2.802767	0.984688
C	2.625061	0.876031	-0.916967
C	0.431456	1.757568	-1.663728
C	3.188175	-0.217966	-0.253336
C	3.455948	1.925108	-1.311140
C	5.347669	0.785118	-0.374599
C	4.541815	-0.268568	0.019235
C	4.814494	1.874343	-1.035369
C	-6.818465	3.573066	1.879969
C	7.210051	1.216941	0.979568
H	-3.295656	1.272246	-2.562193
H	-4.283708	-0.126113	-2.347220
H	-0.645669	-1.953032	-0.317952
H	-4.880045	-1.404090	-0.701758
H	-2.801337	1.971857	0.422688
H	-6.323035	0.846047	-1.750183
H	-3.374835	-4.969826	1.060571
H	-5.257609	-3.572689	0.335208
H	-4.170124	3.274387	1.972027
H	-7.702892	2.156243	-0.192607
H	-1.547297	2.076773	-2.048251
H	0.795096	-0.036719	-0.844665
H	2.556430	-1.043606	0.052584
H	3.069347	2.782981	-1.835146
H	4.958732	-1.132013	0.520236
H	5.451556	2.686779	-1.359304

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.341010
F2	C24	1.338773
F3	C24	1.338004
F4	C36	1.323416
F5	C36	1.333834
F6	C36	1.333497
O7	C32	1.397331
O7	C36	1.340216
O8	C29	1.221344
N9	N10	1.334279
N9	C14	1.275921
N10	C29	1.376209
N10	H47	1.014363
N11	C28	1.392075
N11	C29	1.354184
N11	H48	1.012415
N12	C35	1.154107
C13	H37	1.093268
C13	C14	1.504278
C13	H38	1.090897
C13	C16	1.509728
C14	C15	1.480201
C15	C19	1.393501
C15	C17	1.398855
C16	C20	1.393453
C16	C21	1.393637
C17	C18	1.383897
C17	H39	1.081738
C18	C22	1.392730
C18	C24	1.498037
C19	C23	1.387747
C19	H40	1.081438
C20	H41	1.082220
C20	C25	1.383186
C21	C26	1.382251
C21	H42	1.082510
C22	H43	1.081693
C22	C23	1.382426
C23	H44	1.081376
C25	C27	1.393594
C25	H45	1.081448
C26	H46	1.081479
C26	C27	1.393791
C27	C35	1.424586
C28	C31	1.395101
C28	C30	1.397975
C30	H49	1.083684
C30	C33	1.381737
C31	H50	1.077028
C31	C34	1.387182
C32	C34	1.381052
C32	C33	1.383749
C33	H51	1.081831
C34	H52	1.082051

Solvation input


CPCM Dielectric	-0.05684441Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1892.95722388	Eh
Nuclear Repulsion	3595.54419002	Eh
Electronic Energy	-5488.50141390	Eh
One Electron Energy	-9743.74494190	Eh
Two Electron Energy	4255.24352799	Eh
Potential Energy	-3778.70077319	Eh
Kinetic Energy	1885.74354931	Eh
Virial Ratio	2.00382537
Dispersion correction	-0.025112840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.33688	42.73942	-2.59746
y	11.82341	-14.07396	-2.25055
z	-15.98126	13.92251	-2.05876
μ [Debye]			10.18315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95722388	Eh
Final Single Point Energy	-1892.98233672
CPCM Dielectric	-0.05684441	Eh
Nuclear Repulsion	3595.54419002	Eh
Dispersion correction	-0.025112840	Eh

Report data

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