Si_17_P_1_17_F_1_P_1_17_F_1_hess_orca

Title:	Si_17_P_1_17_F_1_P_1_17_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488350
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FN2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
Si_17_P_1_17_F_1_P_1_17_F_1_hess_orca
N	-1.555545	-1.051372	-0.528354
C	-2.631346	-0.186117	0.038077
C	-3.506377	0.285657	-1.118948
C	-3.439349	-1.026307	1.021857
C	-2.019277	1.008955	0.754137
Si	0.086741	-0.975286	-0.501404
F	0.785187	-2.176682	-1.247024
N	1.068373	0.156339	0.170052
C	2.570876	0.213625	0.207788
C	3.109868	-1.018509	0.925256
C	2.921758	1.473000	0.993286
C	3.110515	0.309869	-1.214566
H	-1.933153	-1.851647	-1.026382
H	-3.955360	-0.554473	-1.650991
H	-2.939985	0.879296	-1.836725
H	-4.323090	0.902231	-0.744448
H	-2.821878	-1.385459	1.845574
H	-3.894256	-1.890579	0.535544
H	-4.248501	-0.431379	1.444597
H	-1.407645	0.707643	1.608524
H	-1.443041	1.644953	0.077269
H	-2.814057	1.635203	1.156373
H	0.619202	0.935138	0.632673
H	2.891226	-1.942249	0.387350
H	2.705356	-1.099195	1.934522
H	4.194214	-0.955056	1.010002
H	2.537792	2.372334	0.508225
H	2.538038	1.430864	2.014121
H	4.003230	1.579662	1.058581
H	2.893187	-0.583373	-1.802371
H	4.194663	0.416591	-1.196525
H	2.702834	1.176323	-1.735869

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.492266
N1	Si6	1.644268
N1	H13	1.015411
C2	C3	1.525437
C2	C5	1.521699
C2	C4	1.525323
C3	H15	1.090143
C3	H16	1.089694
C3	H14	1.091088
C4	H18	1.091058
C4	H17	1.090307
C4	H19	1.089668
C5	H21	1.093020
C5	H20	1.093096
C5	H22	1.088878
Si6	N8	1.641655
Si6	F7	1.577063
N8	H23	1.011089
N8	C9	1.504068
C9	C12	1.524324
C9	C11	1.525172
C9	C10	1.524279
C10	H24	1.091074
C10	H26	1.089502
C10	H25	1.090302
C11	H27	1.091566
C11	H29	1.088679
C11	H28	1.091385
C12	H31	1.089537
C12	H32	1.090277
C12	H30	1.091159

Total SCF energy

	Value	Units
Total Energy	-814.17378327	Eh
Nuclear Repulsion	901.01401301	Eh
Electronic Energy	-1715.18779628	Eh
One Electron Energy	-2888.53958162	Eh
Two Electron Energy	1173.35178534	Eh
Potential Energy	-1623.48407366	Eh
Kinetic Energy	809.31029039	Eh
Virial Ratio	2.00600943

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26768	1.70118	-0.56651
y	10.96306	-10.68146	0.28160
z	6.92986	-6.75603	0.17383
μ [Debye]			1.66763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-814.17378327	Eh
Dispersion correction	-0.0193994	Eh
Final Single Point Energy	-814.14594455	Eh
Nuclear Repulsion	901.01401301	Eh
Zero point vibrational energy	0.29086122	Eh


Total enthalpy	-813.83847484	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02219588	Eh
Rotational entropy	0.01504005	Eh
Translational entropy	0.01979028	Eh
Final entropy	0.0570262	Eh
Final Gibbs free energy	-813.89550104	Eh

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