Si_38_P_1_38_F_1_P_1_38_F_1_hess_orca

Title:	Si_38_P_1_38_F_1_P_1_38_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488626
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FP2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
Si_38_P_1_38_F_1_P_1_38_F_1_hess_orca
C	3.226422	2.304506	-0.305737
C	2.004078	1.438775	-0.014837
P	1.779985	0.209834	-1.390668
C	3.224800	-0.945635	-1.333819
C	3.603843	-1.508637	0.025427
Si	0.069901	-1.021232	-0.836236
F	0.121691	-2.475611	-1.490581
P	-1.933888	-0.300958	-0.442912
C	-1.812943	0.794586	1.054701
C	-2.866357	1.896198	1.018160
C	-2.965500	-1.778572	-0.004935
C	-4.442668	-1.401577	0.062409
H	4.147636	1.722620	-0.311717
H	3.331519	3.063473	0.468200
H	3.142167	2.817634	-1.262975
H	1.108270	2.062264	0.011122
H	2.099064	0.949859	0.953908
H	3.018034	-1.737636	-2.055988
H	4.052750	-0.375138	-1.762853
H	3.812031	-0.726239	0.754361
H	4.504651	-2.115373	-0.060335
H	2.818891	-2.148535	0.431455
H	-1.912212	0.174381	1.946987
H	-0.816178	1.238499	1.090899
H	-3.878894	1.496565	0.999538
H	-2.746765	2.537724	0.146703
H	-2.779277	2.519126	1.907616
H	-2.802209	-2.522886	-0.786168
H	-2.629956	-2.209898	0.938166
H	-5.036548	-2.297157	0.239088
H	-4.789472	-0.950506	-0.866301
H	-4.652966	-0.710552	0.877222

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	C2	1.525856
C1	H13	1.089616
C1	H15	1.089359
C1	H14	1.089061
C2	P3	1.858339
C2	H17	1.089279
C2	H16	1.091735
P3	C4	1.850900
C4	H19	1.093178
C4	H18	1.091580
C4	C5	1.519274
C5	H21	1.089467
C5	H20	1.089419
C5	H22	1.091090
Si6	F7	1.595640
Si6	P8	2.165333
P8	C9	1.859486
P8	C11	1.854559
C9	H23	1.091184
C9	H24	1.091746
C9	C10	1.524653
C10	H26	1.088713
C10	H25	1.088708
C10	H27	1.089382
C11	C12	1.526003
C11	H28	1.091326
C11	H29	1.089987
C12	H32	1.088881
C12	H30	1.089024
C12	H31	1.089147

Total SCF energy

	Value	Units
Total Energy	-1386.74675830	Eh
Nuclear Repulsion	1078.27542581	Eh
Electronic Energy	-2465.02218411	Eh
One Electron Energy	-4037.03286620	Eh
Two Electron Energy	1572.01068209	Eh
Potential Energy	-2768.53095139	Eh
Kinetic Energy	1381.78419309	Eh
Virial Ratio	2.00359142

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.07165	0.13658	0.20823
y	9.74325	-9.57553	0.16772
z	13.51994	-12.58679	0.93315
μ [Debye]			2.46731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1386.7467583	Eh
Dispersion correction	-0.02012214	Eh
Final Single Point Energy	-1386.73068501	Eh
Nuclear Repulsion	1078.27542581	Eh
Zero point vibrational energy	0.28009509	Eh


Total enthalpy	-1386.43074739	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03027942	Eh
Rotational entropy	0.01551314	Eh
Translational entropy	0.0200215	Eh
Final entropy	0.06581405	Eh
Final Gibbs free energy	-1386.49656144	Eh

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