Si_12_R_1_12_R_1_12_sp_orca

Title:	Si_12_R_1_12_R_1_12_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488301
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4N2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

7
Si_12_R_1_12_R_1_12_sp_orca
N	-1.605694	-0.029106	0.005601
Si	0.000007	-0.000444	-0.000107
N	1.605690	0.029165	-0.005686
H	-2.167264	-0.286621	0.829797
H	-2.182362	0.218607	-0.811114
H	2.160199	0.859789	0.246468
H	2.189279	-0.780246	-0.260997

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	Si2	1.605967
N1	H5	1.030015
N1	H4	1.030036
Si2	N3	1.605966
N3	H6	1.030048
N3	H7	1.030003

Total SCF energy

	Value	Units
Total Energy	-400.08466407	Eh
Nuclear Repulsion	104.62059780	Eh
Electronic Energy	-504.70526187	Eh
One Electron Energy	-743.27959473	Eh
Two Electron Energy	238.57433286	Eh
Potential Energy	-799.51334162	Eh
Kinetic Energy	399.42867755	Eh
Virial Ratio	2.00164231
MP2 Energy	-400.34814536	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00014	0.00009	-0.00005
y	0.01084	-0.00579	0.00505
z	0.00390	-0.00184	0.00207
μ [Debye]			0.01387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-400.08466407	Eh
Dispersion correction	-0.00348922	Eh
Final Single Point Energy	-400.35163459	Eh
Nuclear Repulsion	104.6205978	Eh
MP2 Energy	-400.34814536	Eh

Report data

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