Si_4_P_1_4_F_1_P_1_4_F_1_opt_orca

Title:	Si_4_P_1_4_F_1_P_1_4_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488685
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6FSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Si_4_P_1_4_F_1_P_1_4_F_1_opt_orca
Si	2.500761	-0.130453	-0.426501
F	3.344886	1.144493	-0.793518
C	0.763721	-0.007160	-0.122562
C	0.064582	-1.204577	0.140743
C	-1.295313	-1.161788	0.365183
C	-1.959242	0.060982	0.334311
C	-1.277293	1.249395	0.080125
C	0.080238	1.225954	-0.151605
H	3.276717	-1.370831	-0.381175
H	0.574648	-2.160925	0.167341
H	-1.841834	-2.072986	0.563588
H	-3.026328	0.089727	0.511548
H	-1.812736	2.188124	0.063688
H	0.607192	2.150044	-0.351165

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Si1	C3	1.767735
Si1	H9	1.463796
Si1	F2	1.572493
C3	C8	1.410164
C3	C4	1.411358
C4	C5	1.378956
C4	H10	1.084194
C5	C6	1.391733
C5	H11	1.080894
C6	C7	1.393553
C6	H12	1.082087
C7	C8	1.377367
C7	H13	1.080824
C8	H14	1.082334

Total SCF energy

	Value	Units
Total Energy	-620.28601018	Eh
Nuclear Repulsion	394.66013512	Eh
Electronic Energy	-1014.94614530	Eh
One Electron Energy	-1622.74136854	Eh
Two Electron Energy	607.79522324	Eh
Potential Energy	-1237.55020390	Eh
Kinetic Energy	617.26419372	Eh
Virial Ratio	2.00489550

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.59269	9.01213	0.41944
y	-2.85646	2.08118	-0.77527
z	1.99226	-1.94110	0.05116
μ [Debye]			2.24428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-620.28601018	Eh
Dispersion correction	-0.00801952	Eh
Final Single Point Energy	-620.2765948	Eh
Nuclear Repulsion	394.66013512	Eh

Report data

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