Si_13_P_1_13_F_P_1_13_F_opt_orca

Title:	Si_13_P_1_13_F_P_1_13_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488306
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6F2N2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

12
Si_13_P_1_13_F_P_1_13_F_opt_orca
N	-1.601600	0.869350	0.160698
Si	-0.914495	-0.578895	-0.399530
F	-1.645418	-1.950253	0.024997
F	-1.091652	-0.526285	-1.999678
N	0.666389	-0.738296	0.188543
C	1.665515	0.306273	0.213684
H	-1.580153	1.120193	1.133608
H	-2.323698	1.354683	-0.342501
H	1.033616	-1.663638	0.339011
H	2.212022	0.308868	1.159230
H	1.184035	1.278104	0.117330
H	2.395738	0.220196	-0.595492

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H7	1.004956
N1	H8	1.005079
N1	Si2	1.698052
Si2	N5	1.694235
Si2	F3	1.610930
Si2	F4	1.610784
N5	C6	1.445686
N5	H9	1.006854
C6	H10	1.092124
C6	H11	1.088835
C6	H12	1.093344

Total SCF energy

	Value	Units
Total Energy	-639.55355438	Eh
Nuclear Repulsion	341.78226507	Eh
Electronic Energy	-981.33581946	Eh
One Electron Energy	-1564.96672288	Eh
Two Electron Energy	583.63090342	Eh
Potential Energy	-1275.98310901	Eh
Kinetic Energy	636.42955462	Eh
Virial Ratio	2.00490863

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57987	-7.18832	0.39155
y	6.61914	-5.93197	0.68717
z	4.86560	-4.18455	0.68104
μ [Debye]			2.65291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-639.55355438	Eh
Dispersion correction	-0.00475384	Eh
Final Single Point Energy	-639.5369182	Eh
Nuclear Repulsion	341.78226507	Eh

Report data

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