Si_28_P_1_28_O_P_1_28_O_sp_orca

Title:	Si_28_P_1_28_O_P_1_28_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488502
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F2N2OSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Si_28_P_1_28_O_P_1_28_O_sp_orca
F	2.752486	1.051006	-0.156704
N	1.392480	1.079958	-0.282780
F	1.169023	1.023160	-1.658094
Si	0.746650	-0.504988	0.290161
N	-0.942074	-0.272693	0.287707
C	-1.683160	0.843181	-0.086457
C	-2.998546	0.543962	0.040507
C	-3.095281	-0.800645	0.511177
C	-1.834737	-1.275731	0.653970
O	1.515481	-1.727018	0.730188
H	-1.207105	1.755397	-0.402606
H	-3.816809	1.210099	-0.178283
H	-4.000955	-1.345671	0.719930
H	-1.476150	-2.235627	0.987009

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	N2	1.366144
N2	F3	1.394506
N2	Si4	1.804830
Si4	O10	1.509332
Si4	N5	1.704628
N5	C6	1.390821
N5	C9	1.391791
C6	H11	1.076437
C6	C7	1.354951
C7	C8	1.427885
C7	H12	1.077572
C8	H13	1.077440
C8	C9	1.354647
C9	H14	1.077451

Total SCF energy

	Value	Units
Total Energy	-827.18671776	Eh
Nuclear Repulsion	614.41350309	Eh
Electronic Energy	-1441.60022085	Eh
One Electron Energy	-2361.13716713	Eh
Two Electron Energy	919.53694628	Eh
Potential Energy	-1652.87309440	Eh
Kinetic Energy	825.68637664	Eh
Virial Ratio	2.00181708
MP2 Energy	-828.18089742	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.50279	12.12657	-1.37622
y	-2.49185	3.16103	0.66918
z	2.73219	-2.80021	-0.06801
μ [Debye]			3.89353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-827.18671776	Eh
Dispersion correction	-0.0110652	Eh
Final Single Point Energy	-828.19196262	Eh
Nuclear Repulsion	614.41350309	Eh
MP2 Energy	-828.18089742	Eh

Report data

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