Flutriafol_0a

Title:	Flutriafol_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285315
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H14F2N3O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
Flutriafol_0a
O	0.200751	-1.178031	1.550125
C	-0.096681	-0.454180	0.367520
C	0.491079	-1.339677	-0.754494
N	1.904813	-1.626944	-0.512844
C	2.482765	-2.674407	0.061771
N	3.797114	-2.515813	0.165196
C	4.030369	-1.322815	-0.351837
N	2.901346	-0.762512	-0.776962
C	-1.606163	-0.329845	0.191342
C	-2.255001	0.899578	0.177159
C	-3.633250	0.977852	0.069591
C	-4.360480	-0.191908	-0.020013
F	-5.684151	-0.125629	-0.127404
C	-3.752116	-1.433690	0.008222
C	-2.375829	-1.492058	0.117708
C	0.642958	0.886850	0.366810
C	1.357037	1.315773	1.480622
C	2.088075	2.494499	1.461513
C	2.128459	3.270856	0.314261
C	1.426282	2.872563	-0.813851
C	0.699110	1.700550	-0.762222
F	0.023223	1.332441	-1.870239
H	-0.500280	-1.038716	2.189178
H	0.388983	-0.880669	-1.733820
H	-0.005090	-2.305563	-0.767935
H	1.917724	-3.532387	0.389487
H	4.990541	-0.838667	-0.438842
H	-1.692126	1.819123	0.258964
H	-4.144784	1.930164	0.057307
H	-4.355359	-2.328974	-0.049475
H	-1.908590	-2.467951	0.170117
H	1.345281	0.702430	2.370315
H	2.626460	2.804494	2.346813
H	2.696569	4.191230	0.293963
H	1.417228	3.460412	-1.721883
H	2.708832	0.171240	-1.117607

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C2	1.418090
O1	H23	0.958771
C2	C3	1.545472
C2	C16	1.531479
C2	C9	1.524806
C3	N4	1.462724
C3	H24	1.086366
C3	H25	1.085956
N4	N8	1.345392
N4	C5	1.327174
C5	N6	1.327916
C5	H26	1.078331
N6	C7	1.320975
C7	N8	1.330174
C7	H27	1.078842
N8	H36	1.012420
C9	C15	1.395904
C9	C10	1.390206
C10	C11	1.384654
C10	H28	1.081242
C11	C12	1.380301
C11	H29	1.081072
C12	C14	1.383086
C12	F13	1.329673
C14	C15	1.381868
C14	H30	1.081094
C15	H31	1.083248
C16	C21	1.392829
C16	C17	1.390849
C17	C18	1.387147
C17	H32	1.080686
C18	C19	1.385838
C18	H33	1.081532
C19	C20	1.387201
C19	H34	1.081781
C20	C21	1.380239
C20	H35	1.081744
C21	F22	1.349085

Total SCF energy

	Value	Units
Total Energy	-1057.13379647	Eh
Nuclear Repulsion	1819.22440326	Eh
Electronic Energy	-2876.35819973	Eh
One Electron Energy	-5035.93020015	Eh
Two Electron Energy	2159.57200042	Eh
Potential Energy	-2109.25012738	Eh
Kinetic Energy	1052.11633091	Eh
Virial Ratio	2.00476893
Dispersion correction	-0.019948764	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.85815	-7.85726	3.00088
y	0.44600	-0.97533	-0.52934
z	4.11183	-4.45368	-0.34185
μ [Debye]			7.79398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1057.13379647	Eh
Nuclear Repulsion	1819.22440326	Eh
Zero point vibrational energy	0.28283399	Eh
Dispersion correction	-0.019948764	Eh

Report data

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