flutriafol_CONF13_octanol

Title:	flutriafol_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209014
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_CONF13_octanol
F	0.290000	1.054275	-1.785698
F	5.589335	-0.239398	-0.186158
O	-0.203682	-1.094766	1.806474
N	-2.116833	-1.527596	-0.309236
N	-2.843603	-0.822329	-1.178645
N	-4.151703	-1.668929	0.427552
C	0.007974	-0.579416	0.511300
C	-0.681748	-1.589936	-0.423278
C	1.507875	-0.489543	0.249954
C	-0.661188	0.780892	0.347449
C	2.229743	0.540902	0.849167
C	2.203769	-1.436917	-0.492568
C	-0.502630	1.530415	-0.809853
C	-1.515804	1.295469	1.315755
C	3.605309	0.633835	0.712346
C	3.580677	-1.358134	-0.648295
C	-1.127273	2.741901	-1.016179
C	-2.161973	2.511282	1.136451
C	-2.907674	-2.021403	0.646998
C	4.258296	-0.322279	-0.040245
C	-1.967483	3.235684	-0.028423
C	-4.054730	-0.936505	-0.699733
H	-0.435095	-1.402715	-1.465051
H	-0.357284	-2.601316	-0.178093
H	1.720823	1.301741	1.429264
H	1.692247	-2.258549	-0.975017
H	-1.691637	0.738785	2.225977
H	0.252232	-0.544656	2.454451
H	4.155813	1.439774	1.179656
H	4.112712	-2.095315	-1.235233
H	-0.963576	3.285777	-1.937570
H	-2.820367	2.886236	1.908637
H	-2.543564	-2.629126	1.459636
H	-2.468073	4.183312	-0.176547
H	-4.903382	-0.478809	-1.184212

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	1.344338
F2	C20	1.341575
O3	C7	1.409915
O3	H28	0.964548
N4	C8	1.440958
N4	C19	1.335537
N4	N5	1.334717
N5	C22	1.307372
N6	C22	1.347821
N6	C19	1.311489
C7	C8	1.539579
C7	C9	1.525150
C7	C10	1.524816
C8	H24	1.090084
C8	H23	1.086821
C9	C11	1.393545
C9	C12	1.390369
C10	C14	1.390243
C10	C13	1.387902
C11	C15	1.385474
C11	H25	1.083692
C12	C16	1.387924
C12	H26	1.081430
C13	C17	1.378567
C14	C18	1.388483
C14	H27	1.081350
C15	C20	1.380920
C15	H29	1.082114
C16	C20	1.379090
C16	H30	1.082124
C17	C21	1.387601
C17	H31	1.082386
C18	C21	1.385466
C18	H32	1.081825
C19	H33	1.078093
C21	H34	1.081910
C22	H35	1.079081

Solvation input


CPCM Dielectric	-0.02980666Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.79750178	Eh
Nuclear Repulsion	1819.84867675	Eh
Electronic Energy	-2876.64617852	Eh
One Electron Energy	-5058.73140515	Eh
Two Electron Energy	2182.08522663	Eh
Potential Energy	-2109.42059376	Eh
Kinetic Energy	1052.62309198	Eh
Virial Ratio	2.00396572
Dispersion correction	-0.019442765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.42843	10.32370	0.89527
y	0.98789	-0.54490	0.44299
z	5.15526	-4.40315	0.75211
μ [Debye]			3.17817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79750178	Eh
Final Single Point Energy	-1056.81694454
CPCM Dielectric	-0.02980666	Eh
Nuclear Repulsion	1819.84867675	Eh
Dispersion correction	-0.019442765	Eh

Report data

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