Si_39_P_1_39_O_P_1_39_O_sp_orca

Title:	Si_39_P_1_39_O_P_1_39_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488646
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4OP2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

8
Si_39_P_1_39_O_P_1_39_O_sp_orca
P	-1.891815	-0.463507	-0.411967
Si	0.036427	0.480180	0.239442
P	1.794587	-0.829865	-0.236299
O	0.134343	1.837993	0.922961
H	-1.530793	-1.761148	0.021515
H	-2.587825	-0.118259	0.766667
H	2.624194	0.231695	-0.656739
H	1.334711	-1.162299	-1.532738

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	1.411667
P1	H5	1.414961
Si2	O4	1.523300
P3	H7	1.411357
P3	H8	1.415186

Total SCF energy

	Value	Units
Total Energy	-1048.88789793	Eh
Nuclear Repulsion	254.93127345	Eh
Electronic Energy	-1303.81917138	Eh
One Electron Energy	-1959.41681587	Eh
Two Electron Energy	655.59764449	Eh
Potential Energy	-2096.75221626	Eh
Kinetic Energy	1047.86431833	Eh
Virial Ratio	2.00097682
MP2 Energy	-1049.24780452	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06305	-0.03528	-0.09833
y	-1.48082	-0.00428	-1.48509
z	-0.73542	-0.01129	-0.74671
μ [Debye]			4.23249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.88789793	Eh
Dispersion correction	-0.0102838	Eh
Final Single Point Energy	-1049.25808832	Eh
Nuclear Repulsion	254.93127345	Eh
MP2 Energy	-1049.24780452	Eh

Report data

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