Si_13_P_1_13_O_P_1_13_O_opt_orca

Title:	Si_13_P_1_13_O_P_1_13_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488309
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6N2OSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

11
Si_13_P_1_13_O_P_1_13_O_opt_orca
N	2.240311	-0.414410	-0.096533
Si	0.849939	0.274845	0.571999
N	-0.474355	-0.166989	-0.378281
C	-1.844108	0.208545	-0.095369
O	0.799976	1.145321	1.817304
H	3.141940	-0.259498	0.319639
H	2.278386	-0.999803	-0.911383
H	-0.359831	-0.735869	-1.200667
H	-2.479257	-0.664697	0.067756
H	-1.874003	0.812179	0.809119
H	-2.278898	0.800374	-0.903583

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	H6	1.005053
N1	H7	1.004049
N1	Si2	1.689716
Si2	O5	1.520200
Si2	N3	1.688788
N3	H8	1.006508
N3	C4	1.448202
C4	H10	1.087826
C4	H11	1.092023
C4	H9	1.092051

Total SCF energy

	Value	Units
Total Energy	-515.16875343	Eh
Nuclear Repulsion	234.75657820	Eh
Electronic Energy	-749.92533163	Eh
One Electron Energy	-1176.05045569	Eh
Two Electron Energy	426.12512405	Eh
Potential Energy	-1028.06431148	Eh
Kinetic Energy	512.89555805	Eh
Virial Ratio	2.00443208

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84041	3.93181	0.09140
y	-2.18585	0.95167	-1.23418
z	-3.91980	2.17246	-1.74734
μ [Debye]			5.44251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-515.16875343	Eh
Dispersion correction	-0.00443195	Eh
Final Single Point Energy	-515.15978617	Eh
Nuclear Repulsion	234.7565782	Eh

Report data

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