Si_19_P_1_19_O_P_1_19_O_opt_orca

Title:	Si_19_P_1_19_O_P_1_19_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488381
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2OSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Si_19_P_1_19_O_P_1_19_O_opt_orca
N	2.828983	0.167251	0.605770
Si	1.521910	-0.622359	-0.118417
N	0.090231	-0.005985	0.533017
C	-1.240396	-0.443698	0.146552
C	-1.980667	0.576293	-0.703118
O	1.619143	-1.712779	-1.173336
H	2.770932	0.865775	1.324746
H	3.774228	-0.056572	0.348228
H	0.098673	0.775554	1.168905
H	-1.823167	-0.677802	1.042456
H	-1.139533	-1.377794	-0.406130
H	-1.442249	0.771468	-1.630513
H	-2.977089	0.215485	-0.961006
H	-2.100999	1.525262	-0.177354

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H7	1.004108
N1	Si2	1.690080
N1	H8	1.004944
Si2	N3	1.689375
Si2	O6	1.520304
N3	H9	1.007585
N3	C4	1.453106
C4	H10	1.094107
C4	H11	1.090030
C4	C5	1.519974
C5	H13	1.090663
C5	H14	1.091535
C5	H12	1.089976

Total SCF energy

	Value	Units
Total Energy	-554.40457841	Eh
Nuclear Repulsion	304.36347310	Eh
Electronic Energy	-858.76805151	Eh
One Electron Energy	-1367.02214871	Eh
Two Electron Energy	508.25409720	Eh
Potential Energy	-1106.21001819	Eh
Kinetic Energy	551.80543978	Eh
Virial Ratio	2.00471024

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58784	7.45547	-0.13236
y	4.72212	-3.16864	1.55348
z	1.53042	-0.09396	1.43646
μ [Debye]			5.38852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-554.40457841	Eh
Dispersion correction	-0.00619375	Eh
Final Single Point Energy	-554.39133236	Eh
Nuclear Repulsion	304.3634731	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License