Si_10_P_1_10_O_P_1_10_O_sp_orca

Title:	Si_10_P_1_10_O_P_1_10_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488274
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5FOSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Si_10_P_1_10_O_P_1_10_O_sp_orca
F	2.176016	1.399227	-0.005022
Si	1.609942	-0.088246	-0.161454
C	-0.209434	-0.022821	0.017287
C	-0.903276	-1.236388	0.032247
C	-2.282013	-1.249257	0.161374
C	-2.977435	-0.052791	0.265565
C	-2.298255	1.157766	0.246846
C	-0.918322	1.175219	0.128066
O	2.448096	-1.321922	-0.408357
H	-0.360377	-2.169032	-0.055444
H	-2.814718	-2.190534	0.179210
H	-4.055278	-0.063407	0.362045
H	-2.845535	2.087441	0.325847
H	-0.398418	2.124213	0.118599

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	Si2	1.599214
Si2	C3	1.829305
Si2	O9	1.511760
C3	C4	1.397993
C3	C8	1.396458
C4	H10	1.082707
C4	C5	1.384830
C5	C6	1.387803
C5	H11	1.081709
C6	C7	1.388195
C6	H12	1.082205
C7	H13	1.081689
C7	C8	1.385146
C8	H14	1.082118

Total SCF energy

	Value	Units
Total Energy	-695.06722264	Eh
Nuclear Repulsion	476.27209393	Eh
Electronic Energy	-1171.33931657	Eh
One Electron Energy	-1901.63048551	Eh
Two Electron Energy	730.29116894	Eh
Potential Energy	-1388.81356065	Eh
Kinetic Energy	693.74633801	Eh
Virial Ratio	2.00190399
MP2 Energy	-695.87517889	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.89828	9.81917	-2.07911
y	-1.50921	2.30749	0.79828
z	0.88054	-0.58198	0.29857
μ [Debye]			5.71147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-695.06722264	Eh
Dispersion correction	-0.01223589	Eh
Final Single Point Energy	-695.88741478	Eh
Nuclear Repulsion	476.27209393	Eh
MP2 Energy	-695.87517889	Eh

Report data

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