Si_13_P_1_13_O_P_1_13_O_sp_orca

Title:	Si_13_P_1_13_O_P_1_13_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488310
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6N2OSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

11
Si_13_P_1_13_O_P_1_13_O_sp_orca
N	1.822459	-0.629028	-0.490414
Si	0.432087	0.060227	0.178117
N	-0.892207	-0.381607	-0.772163
C	-2.261960	-0.006074	-0.489251
O	0.382123	0.930702	1.423422
H	2.724087	-0.474116	-0.074243
H	1.860534	-1.214421	-1.305264
H	-0.777683	-0.950487	-1.594548
H	-2.897110	-0.879315	-0.326126
H	-2.291855	0.597560	0.415237
H	-2.696750	0.585756	-1.297465

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	1.005052
N1	H7	1.004049
N1	Si2	1.689716
Si2	O5	1.520200
Si2	N3	1.688788
N3	H8	1.006507
N3	C4	1.448201
C4	H10	1.087826
C4	H11	1.092023
C4	H9	1.092051

Total SCF energy

	Value	Units
Total Energy	-515.21850291	Eh
Nuclear Repulsion	234.86443922	Eh
Electronic Energy	-750.08294213	Eh
One Electron Energy	-1176.32246173	Eh
Two Electron Energy	426.23951960	Eh
Potential Energy	-1029.50049647	Eh
Kinetic Energy	514.28199356	Eh
Virial Ratio	2.00182100
MP2 Energy	-515.71993149	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84041	3.86021	0.01979
y	-2.18585	0.89242	-1.29343
z	-3.91980	2.06987	-1.84993
μ [Debye]			5.73771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-515.21850291	Eh
Dispersion correction	-0.00641834	Eh
Final Single Point Energy	-515.72634983	Eh
Nuclear Repulsion	234.86443922	Eh
MP2 Energy	-515.71993149	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License