P2_OIA_CF3SO2_cat_CF3SO3_anion_CF3O3S_opt_orca

Title:	P2_OIA_CF3SO2_cat_CF3SO3_anion_CF3O3S_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488805
Program:	Orca 6.0.1 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CF3O3S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

8
P2_OIA_CF3SO2_cat_CF3SO3_anion_CF3O3S_opt_orca
O	-1.361063	-0.068553	1.380592
S	-0.997529	-0.040635	-0.034260
O	-1.229701	-1.280119	-0.772276
C	0.852783	0.033736	0.031707
F	1.288564	1.123903	0.678368
F	1.379710	-1.026712	0.659400
F	1.391421	0.066760	-1.195061
O	-1.324185	1.191720	-0.748369

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	S2	1.461076
S2	C4	1.852981
S2	O8	1.461285
S2	O3	1.461127
C4	F7	1.340217
C4	F6	1.340224
C4	F5	1.340351

Total SCF energy

	Value	Units
Total Energy	-959.99094285014507	Eh
Nuclear Repulsion	553.47175063628401	Eh
Electronic Energy	-1513.46269348642909	Eh
One Electron Energy	-2445.30431981489255	Eh
Two Electron Energy	931.84162632846346	Eh
Potential Energy	-1916.04628266325744	Eh
Kinetic Energy	956.05533981311237	Eh
Virial Ratio	2.00411650128726

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-3.924856961	5.552777705	1.627920744
y	-0.158500599	0.221818130	0.063317531
z	-0.137884972	0.200050294	0.062165322
μ [Debye]			4.143987990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-959.99094285	Eh
Dispersion correction	-0.00361363	Eh
Final Single Point Energy	-959.96423193	Eh
Nuclear Repulsion	553.47175064	Eh

Report data

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