Si_39_R_1_39_R_1_39_opt_orca

Title:	Si_39_R_1_39_R_1_39_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488648
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4P2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
Si_39_R_1_39_R_1_39_opt_orca
P	2.044301	0.383868	-0.118667
Si	0.014404	-0.187954	0.441720
P	-2.097918	0.359663	0.439287
H	2.355251	1.124215	1.051411
H	2.692969	-0.850024	0.131515
H	-2.436010	-0.203790	-0.818530
H	-2.573097	-0.625978	1.339164

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	-972.57822097	Eh
Nuclear Repulsion	170.41339499	Eh
Electronic Energy	-1142.99161595	Eh
One Electron Energy	-1665.02049521	Eh
Two Electron Energy	522.02887926	Eh
Potential Energy	-1943.83247254	Eh
Kinetic Energy	971.25425157	Eh
Virial Ratio	2.00136315

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.10847	-0.05604	0.05243
y	-1.52371	0.77619	-0.74752
z	0.79851	-0.41616	0.38235
μ [Debye]			2.13831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.57822097	Eh
Dispersion correction	-0.00304777	Eh
Final Single Point Energy	-972.57813258	Eh
Nuclear Repulsion	170.41339499	Eh

Report data

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