S_35_P_1_35_F_P_1_35_F_sp_orca

Title:	S_35_P_1_35_F_P_1_35_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487611
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H3F2PS
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

7
S_35_P_1_35_F_P_1_35_F_sp_orca
S	-0.669882	-0.230253	-0.133849
F	-0.556652	0.608272	-1.632648
F	-0.708569	-0.735705	1.510923
P	1.396209	0.321021	0.210809
H	-1.316989	0.853873	0.300707
H	1.734552	-0.896577	0.836123
H	1.835654	-0.095360	-1.062528

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	-940.09434372	Eh
Nuclear Repulsion	250.94671526	Eh
Electronic Energy	-1191.04105898	Eh
One Electron Energy	-1802.45580719	Eh
Two Electron Energy	611.41474821	Eh
Potential Energy	-1879.27960377	Eh
Kinetic Energy	939.18526005	Eh
Virial Ratio	2.00096795
MP2 Energy	-940.56223938	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05807	-1.48848	0.56959
y	-0.29162	0.38595	0.09432
z	-0.00199	0.07642	0.07443
μ [Debye]			1.47964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.09434372	Eh
Dispersion correction	-0.00513043	Eh
Final Single Point Energy	-940.56736981	Eh
Nuclear Repulsion	250.94671526	Eh
MP2 Energy	-940.56223938	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License