Flutriafol_0b

Title:	Flutriafol_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285314
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_0b
O	-0.133423	-1.082051	-1.702156
C	0.114592	-0.450496	-0.435403
C	-0.461133	-1.461020	0.576760
N	-1.912810	-1.582783	0.441798
C	-2.893804	-1.503109	1.332297
N	-4.082058	-1.662707	0.761770
C	-3.815156	-1.836236	-0.522413
N	-2.505475	-1.803110	-0.743454
C	1.616644	-0.329457	-0.212553
C	2.228308	0.876938	0.108755
C	3.598681	0.951382	0.292818
C	4.352990	-0.195826	0.148169
F	5.669300	-0.131404	0.322870
C	3.780344	-1.411155	-0.181527
C	2.411226	-1.468411	-0.359994
C	-0.634826	0.880836	-0.367418
C	-1.117162	1.494128	-1.520222
C	-1.788913	2.705097	-1.471043
C	-1.999447	3.334299	-0.254863
C	-1.533123	2.750922	0.911608
C	-0.865313	1.548298	0.830296
F	-0.411077	1.008143	1.983456
H	0.555762	-0.840184	-2.323775
H	-0.269841	-1.153554	1.598459
H	-0.020018	-2.440481	0.404014
H	-2.708507	-1.329972	2.381059
H	-4.537646	-1.986557	-1.309150
H	1.642956	1.779954	0.210903
H	4.083997	1.884918	0.541134
H	4.404814	-2.286122	-0.296527
H	1.966920	-2.416790	-0.637390
H	-0.962979	1.015495	-2.476943
H	-2.144726	3.157109	-2.386768
H	-2.522626	4.279914	-0.209597
H	-1.670805	3.213315	1.879462
H	-1.925084	-1.774801	-1.582158

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	1.437023
O1	H23	0.959107
C2	C3	1.541782
C2	C16	1.529279
C2	C9	1.523310
C3	N4	1.463013
C3	H25	1.088011
C3	H24	1.083973
N4	N8	1.343361
N4	C5	1.327285
C5	N6	1.327750
C5	H26	1.078987
N6	C7	1.323055
C7	N8	1.328616
C7	H27	1.078677
N8	H36	1.020333
C9	C15	1.396537
C9	C10	1.390238
C10	C11	1.384682
C10	H28	1.080976
C11	C12	1.380577
C11	H29	1.081056
C12	C14	1.383346
C12	F13	1.329414
C14	C15	1.381887
C14	H30	1.081090
C15	H31	1.083411
C16	C17	1.392024
C16	C21	1.390377
C17	C18	1.385682
C17	H32	1.080822
C18	C19	1.385393
C18	H33	1.081420
C19	C20	1.385078
C19	H34	1.081644
C20	C21	1.378001
C20	H35	1.081437
C21	F22	1.351990

Total SCF energy

	Value	Units
Total Energy	-1057.13993130	Eh
Nuclear Repulsion	1819.17107294	Eh
Electronic Energy	-2876.31100424	Eh
One Electron Energy	-5035.93417215	Eh
Two Electron Energy	2159.62316790	Eh
Potential Energy	-2109.25642253	Eh
Kinetic Energy	1052.11649123	Eh
Virial Ratio	2.00477460
Dispersion correction	-0.019519820	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.16805	6.70825	-2.45980
y	0.16154	-1.49203	-1.33049
z	-6.30419	5.36035	-0.94384
μ [Debye]			7.50225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1057.1399313	Eh
Nuclear Repulsion	1819.17107294	Eh
Zero point vibrational energy	0.28299242	Eh
Dispersion correction	-0.019519820	Eh

Report data

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