Si_4_P_1_4_O_P_1_4_O_sp_orca

Title:	Si_4_P_1_4_O_P_1_4_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488692
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6OSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Si_4_P_1_4_O_P_1_4_O_sp_orca
Si	1.919563	-0.152851	-0.294012
C	0.107150	-0.154471	0.009796
C	-0.596758	1.052481	0.050944
C	-1.964801	1.056054	0.261594
C	-2.642411	-0.144932	0.428997
C	-1.955815	-1.350400	0.391730
C	-0.585301	-1.353624	0.184558
O	2.766672	1.084307	-0.557754
H	2.437898	-1.545190	-0.253069
H	-0.065174	1.986296	-0.084062
H	-2.505919	1.992236	0.294005
H	-3.712644	-0.140510	0.589452
H	-2.488819	-2.282665	0.522768
H	-0.054637	-2.299067	0.156738

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	O8	1.522404
Si1	C2	1.837700
Si1	H9	1.486255
C2	C7	1.395707
C2	C3	1.397824
C3	C4	1.384170
C3	H10	1.082968
C4	H11	1.081802
C4	C5	1.389081
C5	H12	1.082203
C5	C6	1.387788
C6	C7	1.386088
C6	H13	1.081842
C7	H14	1.084546

Total SCF energy

	Value	Units
Total Energy	-595.89083544	Eh
Nuclear Repulsion	383.05545261	Eh
Electronic Energy	-978.94628805	Eh
One Electron Energy	-1576.95326207	Eh
Two Electron Energy	598.00697402	Eh
Potential Energy	-1190.66630730	Eh
Kinetic Energy	594.77547187	Eh
Virial Ratio	2.00187527
MP2 Energy	-596.57191468	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06257	4.29605	-1.76652
y	-2.12261	0.89886	-1.22375
z	1.15852	-0.74812	0.41039
μ [Debye]			5.56100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-595.89083544	Eh
Dispersion correction	-0.01200865	Eh
Final Single Point Energy	-596.58392333	Eh
Nuclear Repulsion	383.05545261	Eh
MP2 Energy	-596.57191468	Eh

Report data

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