Flusilazole_0d

Title:	Flusilazole_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285317
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H16F2N3Si
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
Flusilazole_0d
C	0.121235	-1.534920	2.216897
Si	0.356712	-0.628175	0.604338
C	-0.244714	-1.807572	-0.815028
N	-1.696438	-1.985239	-0.838279
C	-2.653140	-1.250526	-1.387386
N	-3.866852	-1.690501	-1.054129
C	-3.644666	-2.718494	-0.263530
N	-2.332421	-2.914508	-0.104255
C	-0.776535	0.844665	0.464314
C	-2.029910	0.842847	1.086785
C	-2.929217	1.882070	0.918404
C	-2.561561	2.943565	0.112299
F	-3.419751	3.944703	-0.062138
C	-1.328632	2.999792	-0.511329
C	-0.445858	1.948457	-0.328383
C	2.139166	-0.292267	0.219031
C	2.565402	0.046309	-1.070283
C	3.893612	0.312094	-1.349791
C	4.809995	0.236698	-0.316716
F	6.089989	0.489385	-0.575131
C	4.439073	-0.093942	0.972512
C	3.104307	-0.356379	1.228515
H	-0.919422	-1.816218	2.390242
H	0.411364	-0.901636	3.056555
H	0.731421	-2.438784	2.257668
H	0.215013	-2.795574	-0.770846
H	0.020178	-1.384265	-1.783024
H	-2.436974	-0.402864	-2.018481
H	-4.389396	-3.343817	0.203883
H	-2.318281	0.022507	1.735888
H	-3.895945	1.887115	1.402912
H	-1.073727	3.859352	-1.116147
H	0.527370	2.004963	-0.802065
H	1.855526	0.112920	-1.888244
H	4.227683	0.574240	-2.344194
H	5.188743	-0.141701	1.750253
H	2.820150	-0.614981	2.241659
H	-1.825159	-3.619334	0.408522

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	Si2	1.864935
C1	H23	1.091853
C1	H25	1.091311
C1	H24	1.090985
Si2	C3	1.940951
Si2	C9	1.863629
Si2	C16	1.854303
C3	N4	1.462740
C3	H26	1.090619
C3	H27	1.089207
N4	N8	1.344175
N4	C5	1.325368
C5	N6	1.333317
C5	H28	1.078675
N6	C7	1.315744
C7	N8	1.336330
C7	H29	1.078947
N8	H38	1.008481
C9	C10	1.399436
C9	C15	1.398597
C10	C11	1.384590
C10	H30	1.085104
C11	C12	1.382660
C11	H31	1.081359
C12	C14	1.382819
C12	F13	1.330111
C14	C15	1.384942
C14	H32	1.081492
C15	H33	1.083854
C16	C17	1.399515
C16	C22	1.398094
C17	C18	1.383079
C17	H34	1.085090
C18	C19	1.382999
C18	H35	1.081278
C19	C21	1.381671
C19	F20	1.330043
C21	C22	1.384200
C21	H36	1.081280
C22	H37	1.083550

Total SCF energy

	Value	Units
Total Energy	-1272.63720922	Eh
Nuclear Repulsion	1871.43103384	Eh
Electronic Energy	-3144.06824306	Eh
One Electron Energy	-5439.72462575	Eh
Two Electron Energy	2295.65638269	Eh
Potential Energy	-2539.84399476	Eh
Kinetic Energy	1267.20678555	Eh
Virial Ratio	2.00428535
Dispersion correction	-0.019578184	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.46363	1.45752	-2.00611
y	-13.10155	9.34123	-3.76032
z	5.15205	-5.18158	-0.02953
μ [Debye]			10.83335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.63720922	Eh
Final Single Point Energy	-1272.65967069
Nuclear Repulsion	1871.43103384	Eh
Zero point vibrational energy	0.29710375	Eh
Dispersion correction	-0.019578184	Eh


Total enthalpy	-1272.34134546	Eh
Final Gibbs free energy	-1272.41010903	Eh

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