Si_40_P_1_40_F_P_1_40_F_hess_orca

Title:	Si_40_P_1_40_F_P_1_40_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488663
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16F2P2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
Si_40_P_1_40_F_P_1_40_F_hess_orca
F	0.165289	-3.156401	0.304106
Si	0.540079	-2.184639	-0.928299
F	0.251481	-3.048962	-2.261995
P	-0.827862	-0.409071	-1.093818
C	-2.320666	-1.272593	-0.458820
C	-2.888763	-2.249928	-1.277753
C	-4.025302	-2.932137	-0.877785
C	-4.628806	-2.631812	0.334923
C	-4.087651	-1.641372	1.139257
C	-2.939314	-0.966679	0.749431
C	-0.235112	0.604586	0.311050
C	0.139406	0.095510	1.556564
C	0.613872	0.940875	2.546489
C	0.715363	2.305782	2.310148
C	0.340735	2.821365	1.080562
C	-0.127317	1.974198	0.086621
P	2.752982	-1.795117	-0.776432
C	2.756672	0.002164	-1.130948
C	3.205593	0.924989	-0.189518
C	3.282452	2.270631	-0.507265
C	2.903776	2.715735	-1.765314
C	2.451739	1.803934	-2.707008
C	2.388957	0.453783	-2.396682
H	-2.439033	-2.487816	-2.234697
H	-4.440891	-3.699148	-1.517898
H	-5.517572	-3.163412	0.647829
H	-4.557039	-1.392298	2.082128
H	-2.529596	-0.199912	1.393364
H	0.045688	-0.962526	1.768479
H	0.900935	0.534190	3.507515
H	1.083133	2.964055	3.086509
H	0.418252	3.883380	0.888705
H	-0.401096	2.379036	-0.879291
H	2.732726	-1.712594	0.635506
H	3.482856	0.596468	0.803921
H	3.627427	2.975564	0.237472
H	2.961206	3.767981	-2.010568
H	2.152643	2.139847	-3.691059
H	2.052456	-0.247855	-3.151629

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	Si2	1.613571
Si2	F3	1.615267
P4	C11	1.830985
P4	C5	1.837759
C5	C10	1.391467
C5	C6	1.395912
C6	C7	1.384595
C6	H24	1.083785
C7	C8	1.387470
C7	H25	1.082019
C8	C9	1.385920
C8	H26	1.081857
C9	H27	1.082298
C9	C10	1.387751
C10	H28	1.081873
C11	C12	1.396684
C11	C16	1.392058
C12	H29	1.083112
C12	C13	1.385537
C13	C14	1.388931
C13	H30	1.082298
C14	C15	1.384938
C14	H31	1.082273
C15	H32	1.081986
C15	C16	1.387330
C16	H33	1.082513
P17	H34	1.414493
P17	C18	1.831915
C18	C23	1.393290
C18	C19	1.392633
C19	H35	1.082461
C19	C20	1.384783
C20	H36	1.081930
C20	C21	1.387155
C21	H37	1.081975
C21	C22	1.386545
C22	H38	1.081967
C22	C23	1.386777
C23	H39	1.084193

Total SCF energy

	Value	Units
Total Energy	-1864.53319037	Eh
Nuclear Repulsion	2395.69314982	Eh
Electronic Energy	-4260.22634020	Eh
One Electron Energy	-7332.43793974	Eh
Two Electron Energy	3072.21159954	Eh
Potential Energy	-3720.57856554	Eh
Kinetic Energy	1856.04537517	Eh
Virial Ratio	2.00457306

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19630	4.19666	0.00036
y	18.51898	-17.24158	1.27740
z	9.21403	-8.41391	0.80011
μ [Debye]			3.83123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1864.53319037	Eh
Dispersion correction	-0.03592859	Eh
Final Single Point Energy	-1864.51658854	Eh
Nuclear Repulsion	2395.69314982	Eh
Zero point vibrational energy	0.30088747	Eh


Total enthalpy	-1864.1933972	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03323147	Eh
Rotational entropy	0.01656418	Eh
Translational entropy	0.02068679	Eh
Final entropy	0.07048243	Eh
Final Gibbs free energy	-1864.26387963	Eh

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