flutriafol_CONF5_water

Title:	flutriafol_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208990
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_CONF5_water
F	0.033113	0.899844	-1.926726
F	5.583706	-0.120242	-0.142283
O	-0.148311	-1.116772	1.792720
N	-2.093155	-1.552015	-0.381772
N	-2.709106	-1.788658	0.782455
N	-4.163774	-0.983633	-0.717442
C	0.009073	-0.633275	0.478492
C	-0.656959	-1.628726	-0.495686
C	1.511878	-0.522562	0.260431
C	-0.625623	0.752273	0.330519
C	2.173215	-1.061841	-0.835179
C	2.261329	0.159269	1.218886
C	-0.582040	1.456219	-0.866196
C	-1.274352	1.374536	1.392667
C	3.548888	-0.931352	-0.980191
C	3.632735	0.299353	1.092607
C	-1.141885	2.705390	-1.033737
C	-1.845919	2.632631	1.256781
C	-2.968061	-1.057090	-1.253896
C	4.254576	-0.251953	-0.011515
C	-1.781938	3.299522	0.043917
C	-3.944587	-1.437841	0.527484
H	-0.417061	-1.435709	-1.536195
H	-0.327091	-2.641482	-0.263613
H	1.641825	-1.601939	-1.605772
H	1.778741	0.600641	2.080850
H	-1.329099	0.879910	2.351964
H	-1.078059	-1.369060	1.917842
H	4.054004	-1.355840	-1.837236
H	4.205647	0.829207	1.841916
H	-1.074791	3.203123	-1.992187
H	-2.339932	3.088618	2.103811
H	-2.701346	-0.786883	-2.263331
H	-2.224648	4.279662	-0.069828
H	-4.718158	-1.517125	1.274636

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	1.346362
F2	C20	1.342026
O3	C7	1.409161
O3	H28	0.971461
N4	C8	1.442747
N4	N5	1.338215
N4	C19	1.330794
N5	C22	1.309388
N6	C22	1.343201
N6	C19	1.312596
C7	C8	1.543873
C7	C10	1.531169
C7	C9	1.522574
C8	H24	1.090113
C8	H23	1.085111
C9	C12	1.394707
C9	C11	1.388722
C10	C14	1.391481
C10	C13	1.389088
C11	C15	1.389436
C11	H25	1.080692
C12	C16	1.384314
C12	H26	1.081981
C13	C17	1.379103
C14	C18	1.388509
C14	H27	1.080696
C15	C20	1.377647
C15	H29	1.081600
C16	C20	1.381923
C16	H30	1.081868
C17	C21	1.387083
C17	H31	1.082066
C18	C21	1.385596
C18	H32	1.081403
C19	H33	1.078475
C21	H34	1.081483
C22	H35	1.078394

Solvation input


CPCM Dielectric	-0.03080430Eh
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	-1056.79260716	Eh
Nuclear Repulsion	1822.48903323	Eh
Electronic Energy	-2879.28164039	Eh
One Electron Energy	-5063.88623359	Eh
Two Electron Energy	2184.60459320	Eh
Potential Energy	-2109.43272171	Eh
Kinetic Energy	1052.64011456	Eh
Virial Ratio	2.00394484
Dispersion correction	-0.019325349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.67968	9.35767	-0.32201
y	1.25976	-0.92056	0.33920
z	3.80450	-4.47301	-0.66851
μ [Debye]			2.07379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79260716	Eh
Final Single Point Energy	-1056.81193251
CPCM Dielectric	-0.0308043	Eh
Nuclear Repulsion	1822.48903323	Eh
Dispersion correction	-0.019325349	Eh

Report data

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