flutriafol_CONF8_water

Title:	flutriafol_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208985
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_CONF8_water
F	-0.183631	1.905950	-1.678164
F	4.558120	-1.444975	-0.534469
O	-1.055624	-0.228562	1.875068
N	-1.761975	-1.767045	-0.516599
N	-1.734353	-2.558094	0.562562
N	-1.587962	-3.787603	-1.299346
C	-0.725747	0.201447	0.576619
C	-1.800942	-0.325336	-0.398629
C	0.690769	-0.262372	0.226185
C	-0.771785	1.727650	0.603118
C	1.644604	-0.291409	1.242748
C	1.084222	-0.636268	-1.055337
C	-0.482609	2.506002	-0.511547
C	-1.081122	2.420006	1.773076
C	2.950328	-0.684337	0.997405
C	2.385697	-1.039830	-1.319907
C	-0.484329	3.885585	-0.497395
C	-1.089058	3.807093	1.817641
C	-1.664911	-2.514985	-1.613025
C	3.297546	-1.056279	-0.286115
C	-0.789151	4.543867	0.683411
C	-1.628633	-3.755289	0.042697
H	-2.778576	-0.019453	-0.024858
H	-1.702129	0.077348	-1.402421
H	1.374211	-0.005060	2.249762
H	0.393885	-0.623198	-1.885924
H	-1.315474	1.870471	2.671650
H	-1.188205	-1.191648	1.839121
H	3.681805	-0.703350	1.794414
H	2.678159	-1.334139	-2.318958
H	-0.247562	4.430206	-1.401635
H	-1.329962	4.308505	2.744910
H	-1.665336	-2.100222	-2.608239
H	-0.791443	5.624863	0.710375
H	-1.580406	-4.637511	0.660714

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	1.345528
F2	C20	1.342316
O3	C7	1.407017
O3	H28	0.972833
N4	C8	1.447052
N4	N5	1.338324
N4	C19	1.330784
N5	C22	1.309470
N6	C22	1.343048
N6	C19	1.312963
C7	C8	1.544232
C7	C9	1.531160
C7	C10	1.527127
C8	H23	1.090430
C8	H24	1.086056
C9	C11	1.394290
C9	C12	1.391726
C10	C14	1.394219
C10	C13	1.389940
C11	C15	1.385460
C11	H25	1.081289
C12	C16	1.388055
C12	H26	1.080098
C13	C17	1.379657
C14	C18	1.387825
C14	H27	1.079048
C15	C20	1.380697
C15	H29	1.081963
C16	C20	1.378574
C16	H30	1.081783
C17	C21	1.385841
C17	H31	1.081814
C18	C21	1.385373
C18	H32	1.081331
C19	H33	1.078183
C21	H34	1.081335
C22	H35	1.078233

Solvation input


CPCM Dielectric	-0.02921449Eh
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	-1056.79155839	Eh
Nuclear Repulsion	1810.88310044	Eh
Electronic Energy	-2867.67465883	Eh
One Electron Energy	-5040.77064293	Eh
Two Electron Energy	2173.09598410	Eh
Potential Energy	-2109.41935057	Eh
Kinetic Energy	1052.62779219	Eh
Virial Ratio	2.00395559
Dispersion correction	-0.018571638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.59885	7.68937	-0.90948
y	4.88294	-3.35771	1.52523
z	4.88305	-5.29791	-0.41486
μ [Debye]			4.63527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79155839	Eh
Final Single Point Energy	-1056.81013003
CPCM Dielectric	-0.02921449	Eh
Nuclear Repulsion	1810.88310044	Eh
Dispersion correction	-0.018571638	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License