Si_40_P_1_40_F_1_P_1_40_F_1_hess_orca

Title:	Si_40_P_1_40_F_1_P_1_40_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488660
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FP2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
Si_40_P_1_40_F_1_P_1_40_F_1_hess_orca
F	1.611779	1.891250	1.839646
Si	0.953867	0.505710	1.389919
P	-0.069502	0.716510	-0.574993
C	-1.210875	2.062951	-0.089526
C	-2.580167	1.890162	0.089153
C	-3.378233	2.985051	0.385191
C	-2.818100	4.247577	0.512781
C	-1.455800	4.424295	0.319069
C	-0.654716	3.339727	0.004225
C	-1.011999	-0.844087	-0.567968
C	-1.770135	-1.313286	0.508596
C	-2.435040	-2.525282	0.421569
C	-2.353163	-3.280173	-0.741799
C	-1.610347	-2.820323	-1.818270
C	-0.939860	-1.608520	-1.732283
P	1.417265	-1.098551	2.807842
C	2.501271	-1.047004	1.259057
C	3.696506	-0.300627	1.310556
C	4.572993	-0.316690	0.241103
C	4.288443	-1.087912	-0.877771
C	3.123870	-1.846426	-0.936924
C	2.234171	-1.832487	0.117858
H	-3.033904	0.914569	-0.018592
H	-4.443196	2.848749	0.515123
H	-3.444776	5.096346	0.749984
H	-1.016753	5.409274	0.399385
H	0.401544	3.496231	-0.180025
H	-1.862338	-0.723184	1.413579
H	-3.024015	-2.878043	1.257474
H	-2.877037	-4.223917	-0.809891
H	-1.557653	-3.401115	-2.729073
H	-0.363946	-1.252799	-2.577983
H	0.455585	-1.978420	2.255725
H	3.938257	0.282079	2.191490
H	5.486874	0.258773	0.288094
H	4.980845	-1.103923	-1.708627
H	2.915438	-2.455887	-1.805297
H	1.332944	-2.430499	0.070604

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	Si2	1.598382
P3	C4	1.830659
P3	C10	1.823133
C4	C9	1.395801
C4	C5	1.391669
C5	C6	1.386842
C5	H23	1.081327
C6	C7	1.387083
C6	H24	1.081484
C7	H25	1.081387
C7	C8	1.387305
C8	C9	1.384612
C8	H26	1.081386
C9	H27	1.083571
C10	C11	1.397823
C10	C15	1.394701
C11	H28	1.084304
C11	C12	1.385138
C12	C13	1.389241
C12	H29	1.081697
C13	C14	1.386372
C13	H30	1.081542
C14	H31	1.081507
C14	C15	1.387593
C15	H32	1.083246
P16	C17	1.891153
P16	H33	1.415567
C17	C18	1.410077
C17	C22	1.410908
C18	H34	1.083529
C18	C19	1.382829
C19	H35	1.080992
C19	C20	1.388392
C20	C21	1.391069
C20	H36	1.081665
C21	H37	1.081184
C21	C22	1.379972
C22	H38	1.082618

Total SCF energy

	Value	Units
Total Energy	-1764.53503512	Eh
Nuclear Repulsion	2162.22856172	Eh
Electronic Energy	-3926.76359684	Eh
One Electron Energy	-6702.02460940	Eh
Two Electron Energy	2775.26101256	Eh
Potential Energy	-3521.24685011	Eh
Kinetic Energy	1756.71181498	Eh
Virial Ratio	2.00445333

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.43691	8.36714	0.93023
y	-4.79973	3.60550	-1.19423
z	-8.84515	8.77077	-0.07438
μ [Debye]			3.85236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53503512	Eh
Dispersion correction	-0.03320368	Eh
Final Single Point Energy	-1764.51934738	Eh
Nuclear Repulsion	2162.22856172	Eh
Zero point vibrational energy	0.29808225	Eh


Total enthalpy	-1764.20005617	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03139363	Eh
Rotational entropy	0.01655186	Eh
Translational entropy	0.02061009	Eh
Final entropy	0.06855558	Eh
Final Gibbs free energy	-1764.26861175	Eh

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