Si_22_P_1_22_F_P_1_22_F_hess_orca

Title:	Si_22_P_1_22_F_P_1_22_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488425
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2N2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
Si_22_P_1_22_F_P_1_22_F_hess_orca
C	2.123628	1.844421	-1.627304
C	1.482189	0.533537	-1.193460
N	1.393656	0.376675	0.249498
C	2.599277	-0.103152	0.905508
C	2.723440	-1.620428	0.871811
Si	-0.041407	0.797507	1.057124
F	-0.353762	2.381934	1.082289
F	0.182906	0.419648	2.610118
N	-1.402854	0.079469	0.334126
C	-2.704272	0.730596	0.278941
C	-2.973180	1.394166	-1.063955
C	-1.373805	-1.290377	-0.149405
C	-1.822303	-2.316187	0.883286
H	1.536295	2.695834	-1.283711
H	3.132060	1.953557	-1.226467
H	2.195207	1.898955	-2.714570
H	2.038985	-0.309185	-1.616928
H	0.479381	0.467255	-1.623049
H	3.473918	0.348568	0.426648
H	2.624202	0.239279	1.939964
H	2.697782	-2.001437	-0.150263
H	1.906296	-2.086861	1.423258
H	3.662075	-1.947743	1.321067
H	-3.484151	-0.008012	0.489845
H	-2.790938	1.474012	1.072480
H	-2.898314	0.678944	-1.884652
H	-2.254302	2.192495	-1.246738
H	-3.973965	1.827424	-1.093730
H	-2.005025	-1.365080	-1.040981
H	-0.362550	-1.537172	-0.480198
H	-2.824618	-2.101969	1.255965
H	-1.147764	-2.327742	1.740120
H	-1.837987	-3.318831	0.453262

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H14	1.089918
C1	H16	1.090983
C1	C2	1.522525
C1	H15	1.090649
C2	N3	1.454157
C2	H18	1.092961
C2	H17	1.095229
N3	Si6	1.699637
N3	C4	1.453996
C4	H20	1.089945
C4	C5	1.522721
C4	H19	1.094694
C5	H21	1.091083
C5	H23	1.090872
C5	H22	1.090586
Si6	F8	1.613965
Si6	N9	1.700542
Si6	F7	1.615119
N9	C10	1.456263
N9	C12	1.452971
C10	C11	1.521843
C10	H25	1.090817
C10	H24	1.094639
C11	H26	1.091188
C11	H28	1.090949
C11	H27	1.089736
C12	H30	1.092231
C12	H29	1.094955
C12	C13	1.523118
C13	H32	1.090551
C13	H31	1.090603
C13	H33	1.091083

Total SCF energy

	Value	Units
Total Energy	-914.15572127	Eh
Nuclear Repulsion	1082.75133152	Eh
Electronic Energy	-1996.90705279	Eh
One Electron Energy	-3408.99738216	Eh
Two Electron Energy	1412.09032936	Eh
Potential Energy	-1822.79277797	Eh
Kinetic Energy	908.63705670	Eh
Virial Ratio	2.00607356

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61431	-0.56875	0.04556
y	-11.18460	10.54973	-0.63487
z	-14.71822	13.91375	-0.80447
μ [Debye]			2.60742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-914.15572127	Eh
Dispersion correction	-0.02002936	Eh
Final Single Point Energy	-914.11678808	Eh
Nuclear Repulsion	1082.75133152	Eh
Zero point vibrational energy	0.29507463	Eh


Total enthalpy	-913.80354027	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02598706	Eh
Rotational entropy	0.01509407	Eh
Translational entropy	0.01992434	Eh
Final entropy	0.06100547	Eh
Final Gibbs free energy	-913.86454574	Eh

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