fluopicolide_CONF10_water

Title:	fluopicolide_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396873
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_CONF10_water
Cl	0.027904	2.866723	1.938606
Cl	-3.234481	0.357698	-3.092298
Cl	-0.975517	-1.266094	1.505981
F	3.587654	-2.009715	1.041362
F	4.867532	-0.344383	0.597208
F	3.961525	-0.511481	2.539666
O	-3.726957	0.411396	0.474609
N	-2.048168	1.756495	-0.201976
N	1.049395	0.494310	-1.045791
C	-0.813226	2.024888	-0.911609
C	0.397916	1.376053	-0.297162
C	0.832923	1.672767	0.991413
C	2.561437	0.072580	0.741094
C	-2.045017	-0.567681	-0.863277
C	1.925988	1.017607	1.526088
C	-2.682871	0.581790	-0.137125
C	2.091774	-0.146674	-0.546850
C	3.745302	-0.696191	1.236955
C	-2.268701	-0.780173	-2.217176
C	-1.280967	-1.504095	-0.178329
C	-1.734302	-1.870446	-2.882008
C	-0.731263	-2.602230	-0.815592
C	-0.964768	-2.776944	-2.170307
H	-0.689898	3.107554	-0.929241
H	-0.881611	1.707259	-1.951236
H	-2.470026	2.521149	0.306591
H	2.258149	1.243980	2.530053
H	2.570980	-0.862167	-1.204749
H	-1.919326	-2.014553	-3.937300
H	-0.129845	-3.311822	-0.264972
H	-0.541474	-3.631990	-2.678909

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	1.723590
Cl2	C19	1.730121
Cl3	C20	1.728249
F4	C18	1.337331
F5	C18	1.338822
F6	C18	1.333389
O7	C16	1.222034
N8	C16	1.336782
N8	H26	1.010594
N8	C10	1.449378
N9	C17	1.321498
N9	C11	1.327532
C10	H24	1.089810
C10	H25	1.089215
C10	C11	1.505124
C11	C12	1.392011
C12	C15	1.381992
C13	C17	1.388328
C13	C15	1.383144
C13	C18	1.496136
C14	C16	1.501812
C14	C20	1.389171
C14	C19	1.388607
C15	H27	1.081444
C17	H28	1.083697
C19	C21	1.384297
C20	C22	1.383539
C21	C23	1.385799
C21	H29	1.081037
C22	C23	1.385750
C22	H30	1.080929
C23	H31	1.081183

Solvation input


CPCM Dielectric	-0.03617325Eh
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	-2403.35131146	Eh
Nuclear Repulsion	2514.23895918	Eh
Electronic Energy	-4917.59027064	Eh
One Electron Energy	-8311.90242345	Eh
Two Electron Energy	3394.31215280	Eh
Potential Energy	-4800.90987243	Eh
Kinetic Energy	2397.55856097	Eh
Virial Ratio	2.00241610
Dispersion correction	-0.021609524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.64458	9.61283	1.96825
y	-1.12152	1.59743	0.47591
z	-11.96249	10.84449	-1.11800
μ [Debye]			5.87943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35131146	Eh
Final Single Point Energy	-2403.37292099
CPCM Dielectric	-0.03617325	Eh
Nuclear Repulsion	2514.23895918	Eh
Dispersion correction	-0.021609524	Eh

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