Si_4_P_1_4_F_1_P_1_4_F_1_sp_orca

Title:	Si_4_P_1_4_F_1_P_1_4_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488686
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6FSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Si_4_P_1_4_F_1_P_1_4_F_1_sp_orca
Si	1.797669	-0.281008	-0.277019
F	2.641794	0.993937	-0.644037
C	0.060628	-0.157716	0.026919
C	-0.638510	-1.355132	0.290224
C	-1.998406	-1.312343	0.514665
C	-2.662334	-0.089574	0.483792
C	-1.980386	1.098839	0.229606
C	-0.622854	1.075398	-0.002123
H	2.573625	-1.521387	-0.231694
H	-0.128445	-2.311481	0.316822
H	-2.544926	-2.223542	0.713070
H	-3.729421	-0.060828	0.661029
H	-2.515828	2.037568	0.213169
H	-0.095901	1.999488	-0.201684

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	1.767736
Si1	H9	1.463797
Si1	F2	1.572493
C3	C8	1.410164
C3	C4	1.411357
C4	C5	1.378957
C4	H10	1.084194
C5	C6	1.391732
C5	H11	1.080894
C6	C7	1.393553
C6	H12	1.082088
C7	C8	1.377367
C7	H13	1.080824
C8	H14	1.082334

Total SCF energy

	Value	Units
Total Energy	-620.27688086	Eh
Nuclear Repulsion	394.68261007	Eh
Electronic Energy	-1014.95949093	Eh
One Electron Energy	-1623.30342648	Eh
Two Electron Energy	608.34393554	Eh
Potential Energy	-1239.40050977	Eh
Kinetic Energy	619.12362891	Eh
Virial Ratio	2.00186272
MP2 Energy	-620.95006366	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.59269	8.96846	0.37577
y	-2.85646	2.02868	-0.82778
z	1.99226	-1.92284	0.06943
μ [Debye]			2.31741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-620.27688086	Eh
Dispersion correction	-0.01171045	Eh
Final Single Point Energy	-620.96177411	Eh
Nuclear Repulsion	394.68261007	Eh
MP2 Energy	-620.95006366	Eh

Report data

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