/Fragment/Carbanions 3322_HF_loss_

Title:	/Fragment/Carbanions 3322_HF_loss_
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337092
Program:	Orca 5.0.4 - RELEASE
Author:	Lee, Arthur
Formula:	C3F3O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

8
/Fragment/Carbanions 3322_HF_loss_
C	-2.018090	-0.636277	-0.145196
C	-1.984650	0.044293	0.989504
C	-2.520125	1.468745	1.256063
O	-2.353588	1.850558	2.419608
O	-3.032817	2.012278	0.267938
F	-1.404337	-0.608178	2.017557
F	-1.519002	-1.868911	-0.274165
F	-2.520331	-0.251957	-1.296507

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	F7	1.336079
C1	C2	1.323570
C1	F8	1.313570
C2	F6	1.348842
C2	C3	1.544944
C3	O4	1.235861
C3	O5	1.238819

Total SCF energy

	Value	Units
Total Energy	-564.34635410	Eh
Nuclear Repulsion	367.74284649	Eh
Electronic Energy	-932.08920059	Eh
One Electron Energy	-1522.12165421	Eh
Two Electron Energy	590.03245362	Eh
Potential Energy	-1126.28175026	Eh
Kinetic Energy	561.93539616	Eh
Virial Ratio	2.00429045

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92951	1.61642	0.68691
y	3.03628	-5.39165	-2.35537
z	1.31311	-2.44286	-1.12975
μ [Debye]			6.86565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-564.3463541	Eh
Final Single Point Energy	-564.37011059
Nuclear Repulsion	367.74284649	Eh
Zero point vibrational energy	0.03174453	Eh


Total enthalpy	-564.3304218	Eh
Final Gibbs free energy	-564.37020525	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License