flutriafol_CONF54_water

Title:	flutriafol_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208989
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_CONF54_water
F	0.875360	2.343824	1.395281
F	4.143402	-1.868873	-0.926285
O	-1.053802	0.250502	1.791911
N	-1.666162	-1.896660	-0.083309
N	-1.001793	-2.676218	-0.941904
N	-1.450461	-3.798203	0.948611
C	-0.838209	0.373488	0.405179
C	-1.871489	-0.494662	-0.348245
C	0.543058	-0.177142	0.096649
C	-0.948595	1.835435	-0.003918
C	1.111692	0.063373	-1.149414
C	1.215171	-0.999507	0.992000
C	-0.073682	2.766826	0.548049
C	-1.911352	2.326892	-0.880445
C	2.326635	-0.499725	-1.505436
C	2.431749	-1.574900	0.652240
C	-0.121976	4.112839	0.253671
C	-1.986469	3.678298	-1.193093
C	-1.913270	-2.574653	1.037621
C	2.965670	-1.314621	-0.592243
C	-1.092310	4.571337	-0.626580
C	-0.902195	-3.797909	-0.280336
H	-2.886778	-0.225605	-0.052533
H	-1.792540	-0.363466	-1.424748
H	0.605731	0.695596	-1.868982
H	0.802731	-1.215460	1.966941
H	-2.624537	1.657810	-1.341221
H	-1.916772	0.626794	2.001263
H	2.763621	-0.307348	-2.476161
H	2.952799	-2.214573	1.352261
H	0.589176	4.790733	0.706992
H	-2.745610	4.026493	-1.879727
H	-2.449015	-2.157881	1.874342
H	-1.142120	5.624820	-0.865737
H	-0.416562	-4.660994	-0.708092

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	1.340676
F2	C20	1.343812
O3	C7	1.408770
O3	H28	0.964438
N4	C8	1.441509
N4	N5	1.336519
N4	C19	1.333125
N5	C22	1.306056
N6	C22	1.345699
N6	C19	1.311179
C7	C8	1.545639
C7	C10	1.522115
C7	C9	1.518645
C8	H23	1.091169
C8	H24	1.087338
C9	C11	1.390635
C9	C12	1.389127
C10	C13	1.391988
C10	C14	1.391665
C11	C15	1.385611
C11	H25	1.083273
C12	C16	1.388012
C12	H26	1.080395
C13	C17	1.378674
C14	C18	1.389133
C14	H27	1.081026
C15	C20	1.380704
C15	H29	1.081791
C16	C20	1.378969
C16	H30	1.081991
C17	C21	1.388024
C17	H31	1.082025
C18	C21	1.384910
C18	H32	1.081204
C19	H33	1.077415
C21	H34	1.081436
C22	H35	1.078763

Solvation input


CPCM Dielectric	-0.04056506Eh
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	-1056.79021040	Eh
Nuclear Repulsion	1825.29159683	Eh
Electronic Energy	-2882.08180723	Eh
One Electron Energy	-5069.90503079	Eh
Two Electron Energy	2187.82322356	Eh
Potential Energy	-2109.44553499	Eh
Kinetic Energy	1052.65532459	Eh
Virial Ratio	2.00392805
Dispersion correction	-0.019559574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.42636	10.11491	-2.31145
y	5.34649	-2.75854	2.58795
z	-3.04581	2.50289	-0.54291
μ [Debye]			8.92712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.7902104	Eh
Final Single Point Energy	-1056.80976997
CPCM Dielectric	-0.04056506	Eh
Nuclear Repulsion	1825.29159683	Eh
Dispersion correction	-0.019559574	Eh

Report data

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