Si_35_P_1_35_F_P_1_35_F_opt_orca

Title:	Si_35_P_1_35_F_P_1_35_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488594
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H3F2PSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
Si_35_P_1_35_F_P_1_35_F_opt_orca
Si	-0.791002	0.098535	0.072872
F	-1.567053	-0.696213	1.234223
F	-1.119272	-0.665122	-1.302979
P	1.389549	0.117597	0.582605
H	-1.327674	1.473307	-0.021736
H	1.667911	-1.151931	0.025910
H	1.747642	0.823926	-0.590795

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	1.607451
Si1	H5	1.478839
Si1	F2	1.607052
P4	H7	1.415627
P4	H6	1.413894

Total SCF energy

	Value	Units
Total Energy	-831.32943372	Eh
Nuclear Repulsion	228.13524706	Eh
Electronic Energy	-1059.46468078	Eh
One Electron Energy	-1608.15517615	Eh
Two Electron Energy	548.69049537	Eh
Potential Energy	-1660.32823823	Eh
Kinetic Energy	828.99880451	Eh
Virial Ratio	2.00281138

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.25436	-2.90468	0.34968
y	2.22715	-1.88951	0.33764
z	-1.01336	0.73304	-0.28032
μ [Debye]			1.42625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-831.32943372	Eh
Dispersion correction	-0.00245032	Eh
Final Single Point Energy	-831.32152072	Eh
Nuclear Repulsion	228.13524706	Eh

Report data

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