Si_3_P_1_3_O_P_1_3_O_sp_orca

Title:	Si_3_P_1_3_O_P_1_3_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488657
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6OSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

10
Si_3_P_1_3_O_P_1_3_O_sp_orca
C	-1.474000	-0.974258	0.348565
Si	-0.008116	0.112812	-0.037901
C	1.594049	-0.778102	0.313122
O	-0.104728	1.531392	-0.583785
H	-1.435277	-1.900580	-0.228418
H	-1.477585	-1.266020	1.400776
H	-2.413330	-0.471463	0.128723
H	2.445449	-0.102218	0.264220
H	1.583031	-1.258480	1.292834
H	1.755723	-1.571750	-0.420131

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	Si2	1.865447
C1	H7	1.087876
C1	H6	1.091918
C1	H5	1.092008
Si2	C3	1.866515
Si2	O4	1.523054
C3	H8	1.088160
C3	H9	1.091201
C3	H10	1.092555

Total SCF energy

	Value	Units
Total Energy	-443.91261558	Eh
Nuclear Repulsion	160.83127050	Eh
Electronic Energy	-604.74388608	Eh
One Electron Energy	-930.99842969	Eh
Two Electron Energy	326.25454361	Eh
Potential Energy	-887.08960917	Eh
Kinetic Energy	443.17699360	Eh
Virial Ratio	2.00165988
MP2 Energy	-444.28996259	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42860	-0.29990	0.12870
y	-6.14796	4.26645	-1.88152
z	2.28076	-1.56288	0.71788
μ [Debye]			5.12916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-443.91261558	Eh
Dispersion correction	-0.00577742	Eh
Final Single Point Energy	-444.29574001	Eh
Nuclear Repulsion	160.8312705	Eh
MP2 Energy	-444.28996259	Eh

Report data

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