S_35_P_1_35_F_P_1_35_F_opt_orca

Title:	S_35_P_1_35_F_P_1_35_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487610
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H3F2PS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
S_35_P_1_35_F_P_1_35_F_opt_orca
S	-0.914785	-0.205292	-0.138069
F	-0.801555	0.633233	-1.636868
F	-0.953472	-0.710744	1.506703
P	1.151306	0.345982	0.206590
H	-1.561892	0.878834	0.296488
H	1.489649	-0.871616	0.831903
H	1.590750	-0.070398	-1.066747

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	F2	1.721146
S1	H5	1.335259
S1	F3	1.721120
S1	P4	2.165970
P4	H7	1.409919
P4	H6	1.409978

Total SCF energy

	Value	Units
Total Energy	-939.74842353	Eh
Nuclear Repulsion	250.88256507	Eh
Electronic Energy	-1190.63098860	Eh
One Electron Energy	-1802.13904651	Eh
Two Electron Energy	611.50805792	Eh
Potential Energy	-1877.36537279	Eh
Kinetic Energy	937.61694927	Eh
Virial Ratio	2.00227329

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05807	-1.55299	0.50508
y	-0.29162	0.33513	0.04351
z	-0.00199	0.05110	0.04911
μ [Debye]			1.29460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.74842353	Eh
Dispersion correction	-0.00274479	Eh
Final Single Point Energy	-939.7347129	Eh
Nuclear Repulsion	250.88256507	Eh

Report data

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