Si_35_P_1_35_F_P_1_35_F_sp_orca

Title:	Si_35_P_1_35_F_P_1_35_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488595
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H3F2PSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

7
Si_35_P_1_35_F_P_1_35_F_sp_orca
Si	-0.510151	0.281379	-0.108928
F	-1.286202	-0.513370	1.052423
F	-0.838421	-0.482278	-1.484780
P	1.670400	0.300440	0.400804
H	-1.046822	1.656151	-0.203537
H	1.948763	-0.969087	-0.155890
H	2.028494	1.006770	-0.772595

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	F3	1.607452
Si1	H5	1.478839
Si1	F2	1.607052
P4	H7	1.415627
P4	H6	1.413893

Total SCF energy

	Value	Units
Total Energy	-831.63856273	Eh
Nuclear Repulsion	228.15044658	Eh
Electronic Energy	-1059.78900931	Eh
One Electron Energy	-1608.70911625	Eh
Two Electron Energy	548.92010694	Eh
Potential Energy	-1662.26872523	Eh
Kinetic Energy	830.63016250	Eh
Virial Ratio	2.00121402
MP2 Energy	-832.05252978	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.25436	-2.78889	0.46548
y	2.22715	-1.78954	0.43761
z	-1.01336	0.86461	-0.14874
μ [Debye]			1.66734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-831.63856273	Eh
Dispersion correction	-0.00537613	Eh
Final Single Point Energy	-832.05790591	Eh
Nuclear Repulsion	228.15044658	Eh
MP2 Energy	-832.05252978	Eh

Report data

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