Si_3_P_1_3_F_1_P_1_3_F_1_sp_orca

Title:	Si_3_P_1_3_F_1_P_1_3_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488651
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6FSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

10
Si_3_P_1_3_F_1_P_1_3_F_1_sp_orca
C	1.553999	-0.793553	-0.603209
Si	-0.008655	-0.045415	-0.051339
F	0.136533	1.059613	1.057820
C	-1.704427	-0.415386	-0.595998
H	1.420503	-1.410844	-1.492278
H	1.965134	-1.427661	0.191627
H	2.308380	-0.028017	-0.804877
H	-1.708073	-1.212023	-1.382173
H	-2.191117	0.520917	-1.010533
H	-2.334625	-0.743486	0.280037

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H7	1.093529
C1	H6	1.096763
C1	H5	1.090556
C1	Si2	1.818284
Si2	F3	1.572387
Si2	C4	1.819114
C4	H9	1.133741
C4	H10	1.127935
C4	H8	1.119247

Total SCF energy

	Value	Units
Total Energy	-468.29551037	Eh
Nuclear Repulsion	168.88951561	Eh
Electronic Energy	-637.18502598	Eh
One Electron Energy	-972.96025808	Eh
Two Electron Energy	335.77523209	Eh
Potential Energy	-935.68968288	Eh
Kinetic Energy	467.39417251	Eh
Virial Ratio	2.00192843
MP2 Energy	-468.66579104	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63243	0.48815	-0.14428
y	-5.01432	4.09174	-0.92258
z	-4.93453	4.01516	-0.91937
μ [Debye]			3.33083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-468.29551037	Eh
Dispersion correction	-0.00538397	Eh
Final Single Point Energy	-468.67117501	Eh
Nuclear Repulsion	168.88951561	Eh
MP2 Energy	-468.66579104	Eh

Report data

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