fluopicolide_CONF48_water

Title:	fluopicolide_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396851
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF48_water
Cl	1.306458	-2.168332	1.456000
Cl	-1.291060	-0.415003	-3.106295
Cl	-4.453061	-0.227215	1.232139
F	5.443894	1.396181	-0.267443
F	4.991305	2.872588	1.224876
F	5.597265	0.892505	1.811531
O	-3.078270	1.884120	-1.215949
N	-1.419761	1.101887	0.095681
N	1.146744	1.667545	0.559463
C	-0.654050	0.049815	0.712908
C	0.804313	0.409796	0.784420
C	1.769266	-0.541586	1.113695
C	3.435870	1.137725	0.920292
C	-2.928882	-0.456648	-0.973211
C	3.101210	-0.186020	1.170366
C	-2.476088	0.949815	-0.704278
C	2.419124	2.030827	0.627409
C	4.867364	1.576805	0.926728
C	-2.482204	-1.151696	-2.089864
C	-3.876848	-1.070347	-0.164925
C	-2.945088	-2.420814	-2.391704
C	-4.361276	-2.336952	-0.442395
C	-3.888172	-3.004775	-1.560689
H	-0.775427	-0.877790	0.153759
H	-1.011620	-0.153384	1.728509
H	-1.109279	2.050619	0.263813
H	3.849800	-0.930371	1.406755
H	2.620854	3.076840	0.435852
H	-2.577524	-2.947775	-3.260726
H	-5.097151	-2.797380	0.201580
H	-4.256823	-3.995811	-1.785808

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	C12	1.725592
Cl2	C19	1.730512
Cl3	C20	1.730515
F4	C18	1.338303
F5	C18	1.335405
F6	C18	1.335627
O7	C16	1.223665
N8	C16	1.333749
N8	H26	1.012304
N8	C10	1.440187
N9	C17	1.324968
N9	C11	1.322799
C10	H25	1.095715
C10	C11	1.503836
C10	H24	1.089877
C11	C12	1.394519
C12	C15	1.379751
C13	C17	1.384624
C13	C18	1.497334
C13	C15	1.388105
C14	C20	1.388738
C14	C16	1.501827
C14	C19	1.389074
C15	H27	1.081816
C17	H28	1.082373
C19	C21	1.384207
C20	C22	1.384178
C21	H29	1.080736
C21	C23	1.386003
C22	C23	1.385784
C22	H30	1.080838
C23	H31	1.081080

Solvation input


CPCM Dielectric	-0.03524315Eh
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	-2403.35404140	Eh
Nuclear Repulsion	2337.07841125	Eh
Electronic Energy	-4740.43245265	Eh
One Electron Energy	-7956.97410422	Eh
Two Electron Energy	3216.54165157	Eh
Potential Energy	-4800.87256542	Eh
Kinetic Energy	2397.51852402	Eh
Virial Ratio	2.00243398
Dispersion correction	-0.017005793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.78417	17.71580	0.93162
y	-7.13614	4.43838	-2.69776
z	-2.82532	3.92721	1.10189
μ [Debye]			7.77640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.3540414	Eh
Final Single Point Energy	-2403.3710472
CPCM Dielectric	-0.03524315	Eh
Nuclear Repulsion	2337.07841125	Eh
Dispersion correction	-0.017005793	Eh

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