Si_12_R_1_12_R_1_12_opt_orca

Title:	Si_12_R_1_12_R_1_12_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488300
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4N2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
Si_12_R_1_12_R_1_12_opt_orca
N	-1.605688	-0.030698	0.005049
Si	0.000014	-0.002036	-0.000659
N	1.605696	0.027573	-0.006238
H	-2.167258	-0.288213	0.829246
H	-2.182355	0.217015	-0.811666
H	2.160205	0.858197	0.245916
H	2.189286	-0.781838	-0.261549

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	1.605968
N1	H5	1.030015
N1	H4	1.030037
Si2	N3	1.605965
N3	H6	1.030048
N3	H7	1.030003

Total SCF energy

	Value	Units
Total Energy	-399.98063018	Eh
Nuclear Repulsion	104.63327806	Eh
Electronic Energy	-504.61390824	Eh
One Electron Energy	-742.84205360	Eh
Two Electron Energy	238.22814536	Eh
Potential Energy	-798.53435519	Eh
Kinetic Energy	398.55372501	Eh
Virial Ratio	2.00358021

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00014	0.00008	-0.00006
y	0.01084	-0.00493	0.00591
z	0.00390	-0.00152	0.00239
μ [Debye]			0.01621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-399.98063018	Eh
Dispersion correction	-0.00207625	Eh
Final Single Point Energy	-399.9764615	Eh
Nuclear Repulsion	104.63327806	Eh

Report data

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