flutriafol_CONF15_water

Title:	flutriafol_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208998
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_CONF15_water
F	0.888230	1.936389	1.868540
F	4.131113	-1.645163	-1.306530
O	-1.158359	-0.068519	1.797583
N	-1.711493	-1.808300	-0.516488
N	-1.855471	-2.553610	0.586374
N	-0.993387	-3.781219	-1.076273
C	-0.862408	0.272073	0.462542
C	-1.900324	-0.380187	-0.480083
C	0.518641	-0.214391	0.028422
C	-0.934843	1.788057	0.387015
C	1.252412	-1.107498	0.797887
C	1.032665	0.188891	-1.201065
C	-0.038826	2.555344	1.123648
C	-1.876435	2.479920	-0.368721
C	2.472913	-1.597578	0.353191
C	2.250606	-0.286155	-1.660818
C	-0.046669	3.934766	1.118046
C	-1.909603	3.868089	-0.392486
C	-1.178212	-2.548611	-1.486148
C	2.949451	-1.177483	-0.870561
C	-0.995058	4.596117	0.350990
C	-1.415622	-3.724573	0.198129
H	-2.914399	-0.161512	-0.144915
H	-1.797097	-0.021680	-1.501966
H	0.892173	-1.431962	1.763949
H	0.485455	0.889296	-1.821057
H	-2.605902	1.943067	-0.959113
H	-1.375722	-1.013997	1.836670
H	3.042287	-2.292410	0.956379
H	2.646841	0.032708	-2.615667
H	0.678992	4.480756	1.706442
H	-2.653354	4.373633	-0.992711
H	-0.962996	-2.158615	-2.468162
H	-1.013382	5.677309	0.337950
H	-1.407795	-4.573488	0.863091

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	1.340672
F2	C20	1.343547
O3	C7	1.409228
O3	H28	0.970929
N4	C8	1.441003
N4	N5	1.338851
N4	C19	1.331424
N5	C22	1.309716
N6	C22	1.343723
N6	C19	1.312052
C7	C8	1.546368
C7	C9	1.527221
C7	C10	1.519592
C8	H23	1.090186
C8	H24	1.087855
C9	C12	1.392299
C9	C11	1.388574
C10	C14	1.391548
C10	C13	1.390757
C11	C15	1.388364
C11	H25	1.080891
C12	C16	1.385793
C12	H26	1.083696
C13	C17	1.379456
C14	C18	1.388769
C14	H27	1.081155
C15	C20	1.378817
C15	H29	1.082042
C16	C20	1.381071
C16	H30	1.081856
C17	C21	1.387516
C17	H31	1.082081
C18	C21	1.385343
C18	H32	1.081208
C19	H33	1.078316
C21	H34	1.081426
C22	H35	1.078375

Solvation input


CPCM Dielectric	-0.03624674Eh
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	-1056.79228961	Eh
Nuclear Repulsion	1827.50306643	Eh
Electronic Energy	-2884.29535604	Eh
One Electron Energy	-5074.08266271	Eh
Two Electron Energy	2189.78730667	Eh
Potential Energy	-2109.43256656	Eh
Kinetic Energy	1052.64027695	Eh
Virial Ratio	2.00394438
Dispersion correction	-0.019426415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.16753	9.86584	-1.30169
y	5.07163	-3.51468	1.55695
z	-3.43969	2.00832	-1.43137
μ [Debye]			6.31231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79228961	Eh
Final Single Point Energy	-1056.81171602
CPCM Dielectric	-0.03624674	Eh
Nuclear Repulsion	1827.50306643	Eh
Dispersion correction	-0.019426415	Eh

Report data

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