S_36_P_1_36_F_1_P_1_36_F_1_sp_orca

Title:	S_36_P_1_36_F_1_P_1_36_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487620
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4FP2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

8
S_36_P_1_36_F_1_P_1_36_F_1_sp_orca
P	-1.475766	-0.250276	1.098720
S	-0.192254	0.465642	-0.533121
F	-0.260434	-0.849454	-1.435700
P	1.844957	0.207364	0.186837
H	-1.104940	0.866207	1.887944
H	-2.623945	0.387297	0.576681
H	1.912420	1.559895	0.590166
H	1.496239	-0.296744	1.461325

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
P1	S2	2.196098
P1	H6	1.413272
P1	H5	1.416658
S2	P4	2.176069
S2	F3	1.596488
P4	H7	1.412999
P4	H8	1.414231

Total SCF energy

	Value	Units
Total Energy	-1181.83014733	Eh
Nuclear Repulsion	298.36085984	Eh
Electronic Energy	-1480.19100717	Eh
One Electron Energy	-2216.86509382	Eh
Two Electron Energy	736.67408665	Eh
Potential Energy	-2362.60252187	Eh
Kinetic Energy	1180.77237454	Eh
Virial Ratio	2.00089583
MP2 Energy	-1182.22432045	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38344	0.36111	-0.02233
y	3.17299	-2.30502	0.86798
z	4.43390	-3.27256	1.16134
μ [Debye]			3.68570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1181.83014733	Eh
Dispersion correction	-0.00847366	Eh
Final Single Point Energy	-1182.23279412	Eh
Nuclear Repulsion	298.36085984	Eh
MP2 Energy	-1182.22432045	Eh

Report data

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