flutriafol_CONF29_water

Title:	flutriafol_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208995
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_CONF29_water
F	0.828569	1.932677	1.950975
F	4.273789	-1.567346	-1.210446
O	-1.172726	-0.188389	1.697828
N	-1.727256	-1.819147	-0.542901
N	-2.456483	-2.559182	0.296966
N	-1.090042	-3.864670	-0.913941
C	-0.793970	0.264009	0.419885
C	-1.794899	-0.382027	-0.558316
C	0.606241	-0.196857	0.031958
C	-0.884673	1.786678	0.345033
C	1.235232	-1.238850	0.702460
C	1.239916	0.367857	-1.071876
C	-0.046096	2.559428	1.140658
C	-1.776867	2.479118	-0.468210
C	2.476242	-1.705764	0.291172
C	2.475705	-0.088314	-1.500538
C	-0.054932	3.937151	1.143311
C	-1.813756	3.867417	-0.486650
C	-0.914336	-2.610219	-1.246588
C	3.073959	-1.121345	-0.805382
C	-0.952622	4.597233	0.316216
C	-2.042362	-3.770151	0.033633
H	-2.815775	-0.096331	-0.310505
H	-1.590960	-0.050364	-1.574427
H	0.767016	-1.711800	1.554895
H	0.770465	1.176308	-1.618846
H	-2.460183	1.943542	-1.111990
H	-0.508323	0.077078	2.343602
H	2.963820	-2.515609	0.817357
H	2.963490	0.355264	-2.358174
H	0.627788	4.482205	1.781535
H	-2.517990	4.372386	-1.133084
H	-0.235690	-2.236705	-1.997310
H	-0.973383	5.678200	0.303631
H	-2.451905	-4.627437	0.544038

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	1.347022
F2	C20	1.342604
O3	C7	1.407572
O3	H28	0.963809
N4	C8	1.438794
N4	N5	1.335964
N4	C19	1.334844
N5	C22	1.306632
N6	C22	1.346753
N6	C19	1.309646
C7	C8	1.541460
C7	C10	1.527204
C7	C9	1.524295
C8	H23	1.088678
C8	H24	1.088151
C9	C12	1.392442
C9	C11	1.389587
C10	C14	1.391707
C10	C13	1.390458
C11	C15	1.388262
C11	H25	1.081459
C12	C16	1.385286
C12	H26	1.083122
C13	C17	1.377754
C14	C18	1.388911
C14	H27	1.080840
C15	C20	1.378855
C15	H29	1.081874
C16	C20	1.381413
C16	H30	1.081774
C17	C21	1.387675
C17	H31	1.081906
C18	C21	1.385199
C18	H32	1.081118
C19	H33	1.078729
C21	H34	1.081240
C22	H35	1.078507

Solvation input


CPCM Dielectric	-0.03718844Eh
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	-1056.79086716	Eh
Nuclear Repulsion	1815.83059214	Eh
Electronic Energy	-2872.62145931	Eh
One Electron Energy	-5050.29980449	Eh
Two Electron Energy	2177.67834518	Eh
Potential Energy	-2109.43425244	Eh
Kinetic Energy	1052.64338528	Eh
Virial Ratio	2.00394006
Dispersion correction	-0.019228480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87000	9.76757	-0.10243
y	6.02270	-3.28167	2.74103
z	-3.31210	2.48233	-0.82978
μ [Debye]			7.28404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79086716	Eh
Final Single Point Energy	-1056.81009564
CPCM Dielectric	-0.03718844	Eh
Nuclear Repulsion	1815.83059214	Eh
Dispersion correction	-0.019228480	Eh

Report data

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