flutriafol_CONF27_water

Title:	flutriafol_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208996
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF27_water
F	0.474329	1.607829	2.101939
F	5.430642	-0.440791	-0.806567
O	-0.288160	-0.941620	1.639450
N	-2.122703	-1.665231	-0.534352
N	-2.729276	-1.714634	0.656527
N	-4.243304	-1.823571	-0.985358
C	-0.086482	-0.490498	0.323302
C	-0.684992	-1.520997	-0.657477
C	1.412052	-0.462759	0.049421
C	-0.652663	0.916157	0.147711
C	2.325267	-1.024115	0.933819
C	1.886314	0.107269	-1.129770
C	-0.346039	1.900480	1.083493
C	-1.441382	1.312178	-0.929443
C	3.685207	-1.017388	0.651744
C	3.238361	0.116111	-1.431280
C	-0.822910	3.192850	1.002316
C	-1.929981	2.607203	-1.040991
C	-3.038309	-1.728757	-1.498082
C	4.117171	-0.448847	-0.527896
C	-1.630643	3.546686	-0.068379
C	-3.994983	-1.807110	0.334325
H	-0.473653	-1.270206	-1.695334
H	-0.211015	-2.483089	-0.457003
H	1.994223	-1.476427	1.856677
H	1.201436	0.561495	-1.835196
H	-1.680699	0.615002	-1.719265
H	-1.232283	-1.156906	1.730775
H	4.393758	-1.450378	1.345288
H	3.598430	0.560095	-2.349637
H	-0.555329	3.912875	1.764585
H	-2.543013	2.874914	-1.890396
H	-2.787368	-1.707355	-2.546937
H	-2.011302	4.556255	-0.141904
H	-4.765708	-1.864950	1.086168

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	C13	1.340105
F2	C20	1.342732
O3	C7	1.405856
O3	H28	0.972654
N4	C8	1.450164
N4	N5	1.337372
N4	C19	1.330844
N5	C22	1.309343
N6	C22	1.342944
N6	C19	1.312969
C7	C8	1.543396
C7	C10	1.526457
C7	C9	1.523609
C8	H24	1.091084
C8	H23	1.088443
C9	C12	1.392964
C9	C11	1.389691
C10	C14	1.392541
C10	C13	1.392335
C11	C15	1.388902
C11	H25	1.079742
C12	C16	1.385286
C12	H26	1.083054
C13	C17	1.379933
C14	C18	1.388619
C14	H27	1.080345
C15	C20	1.378906
C15	H29	1.081909
C16	C20	1.381154
C16	H30	1.081735
C17	C21	1.387091
C17	H31	1.082169
C18	C21	1.384993
C18	H32	1.081187
C19	H33	1.078669
C21	H34	1.081451
C22	H35	1.078253

Solvation input


CPCM Dielectric	-0.03387460Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1056.79022676	Eh
Nuclear Repulsion	1799.67254020	Eh
Electronic Energy	-2856.46276696	Eh
One Electron Energy	-5018.38668129	Eh
Two Electron Energy	2161.92391432	Eh
Potential Energy	-2109.42183683	Eh
Kinetic Energy	1052.63161007	Eh
Virial Ratio	2.00395069
Dispersion correction	-0.018321373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.26775	9.86322	-0.40453
y	0.50109	-0.18486	0.31624
z	-5.75842	4.03084	-1.72759
μ [Debye]			4.58102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79022676	Eh
Final Single Point Energy	-1056.80854814
CPCM Dielectric	-0.0338746	Eh
Nuclear Repulsion	1799.6725402	Eh
Dispersion correction	-0.018321373	Eh

Report data

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