Se_36_P_1_36_F_P_1_36_F_sp_orca

Title:	Se_36_P_1_36_F_P_1_36_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488115
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4F2P2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

9
Se_36_P_1_36_F_P_1_36_F_sp_orca
P	1.328404	-1.664016	-0.361951
Se	0.183762	0.445864	-0.143474
F	0.818063	0.535082	1.485333
F	-0.865280	1.807837	0.479405
P	-1.747852	-0.746896	-0.531097
H	2.588415	-1.163899	0.037267
H	1.019973	-2.187993	0.914776
H	-1.600890	-1.717934	0.485848
H	-2.623525	0.067382	0.211885

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	H6	1.413195
P1	H7	1.414112
Se2	F3	1.750231
Se2	F4	1.828507
Se2	P5	2.303055
P5	H9	1.407791
P5	H8	1.413750

Total SCF energy

	Value	Units
Total Energy	-3284.64837199	Eh
Nuclear Repulsion	620.58534679	Eh
Electronic Energy	-3905.23371878	Eh
One Electron Energy	-5805.62125030	Eh
Two Electron Energy	1900.38753153	Eh
Potential Energy	-6566.77112814	Eh
Kinetic Energy	3282.12275615	Eh
Virial Ratio	2.00076951
MP2 Energy	-3285.37488911	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04986	1.83944	-0.21041
y	-9.29671	8.25186	-1.04485
z	2.00123	-2.45051	-0.44927
μ [Debye]			2.93996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3284.64837199	Eh
Dispersion correction	-0.01125827	Eh
Final Single Point Energy	-3285.38614738	Eh
Nuclear Repulsion	620.58534679	Eh
MP2 Energy	-3285.37488911	Eh

Report data

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