Si_39_R_1_39_R_1_39_sp_orca

Title:	Si_39_R_1_39_R_1_39_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488649
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4P2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

7
Si_39_R_1_39_R_1_39_sp_orca
P	2.057236	0.201109	-0.374382
Si	0.027340	-0.370713	0.186004
P	-2.084983	0.176904	0.183572
H	2.368187	0.941456	0.795696
H	2.705905	-1.032783	-0.124201
H	-2.423075	-0.386549	-1.074246
H	-2.560161	-0.808738	1.083449

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
P1	H4	1.419115
P1	H5	1.416281
P3	H6	1.419116
P3	H7	1.416708

Total SCF energy

	Value	Units
Total Energy	-972.98647173	Eh
Nuclear Repulsion	171.01770807	Eh
Electronic Energy	-1144.00417980	Eh
One Electron Energy	-1667.09822912	Eh
Two Electron Energy	523.09404932	Eh
Potential Energy	-1945.19459998	Eh
Kinetic Energy	972.20812825	Eh
Virial Ratio	2.00080059
MP2 Energy	-973.19723289	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.10847	-0.06284	0.04564
y	-1.52371	0.87067	-0.65303
z	0.79851	-0.46502	0.33349
μ [Debye]			1.86740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.98647173	Eh
Dispersion correction	-0.0088005	Eh
Final Single Point Energy	-973.2060334	Eh
Nuclear Repulsion	171.01770807	Eh
MP2 Energy	-973.19723289	Eh

Report data

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