Si_22_P_1_22_F_1_P_1_22_F_1_hess_orca

Title:	Si_22_P_1_22_F_1_P_1_22_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488422
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_22_P_1_22_F_1_P_1_22_F_1_hess_orca
C	-3.151847	-1.824683	1.374830
C	-2.720452	-0.381082	1.211953
N	-1.477528	-0.242377	0.416251
C	-1.673921	-0.223579	-1.044691
C	-2.062811	1.143991	-1.572349
Si	-0.009608	-0.158183	1.154545
F	-0.039046	-0.392444	2.714923
N	1.483063	0.141136	0.529273
C	2.684226	0.136230	1.396826
C	3.041600	1.523171	1.893123
C	1.739552	0.474005	-0.883392
C	2.158046	-0.728769	-1.706703
H	-3.284682	-2.325479	0.416167
H	-4.106703	-1.865635	1.897279
H	-2.431848	-2.394971	1.961715
H	-2.593338	0.091277	2.185980
H	-3.488500	0.199726	0.699699
H	-0.774043	-0.586917	-1.542523
H	-2.447096	-0.958391	-1.275458
H	-1.279824	1.883949	-1.401409
H	-2.977169	1.515200	-1.111021
H	-2.240098	1.089671	-2.645783
H	3.499362	-0.291769	0.811492
H	2.534408	-0.541514	2.236820
H	3.215943	2.223415	1.076373
H	2.259524	1.933550	2.532245
H	3.957092	1.480444	2.481750
H	0.859701	0.952273	-1.316262
H	2.517619	1.239017	-0.899607
H	3.053580	-1.205604	-1.309547
H	1.373508	-1.485615	-1.753225
H	2.381391	-0.420342	-2.727274

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	H15	1.089982
C1	H14	1.089211
C1	C2	1.515458
C1	H13	1.089714
C2	N3	1.482309
C2	H16	1.089959
C2	H17	1.090706
N3	Si6	1.645283
N3	C4	1.474203
C4	C5	1.516544
C4	H19	1.091330
C4	H18	1.090702
C5	H21	1.089344
C5	H20	1.090792
C5	H22	1.089331
Si6	N8	1.645790
Si6	F7	1.578140
N8	C11	1.473842
N8	C9	1.481710
C9	H23	1.090984
C9	H24	1.089666
C9	C10	1.515794
C10	H25	1.089870
C10	H27	1.089235
C10	H26	1.090198
C11	H29	1.091281
C11	H28	1.090988
C11	C12	1.516458
C12	H30	1.089535
C12	H32	1.089300
C12	H31	1.091091

Total SCF energy

	Value	Units
Total Energy	-814.15106485	Eh
Nuclear Repulsion	911.45559967	Eh
Electronic Energy	-1725.60666452	Eh
One Electron Energy	-2909.06372558	Eh
Two Electron Energy	1183.45706106	Eh
Potential Energy	-1623.49164490	Eh
Kinetic Energy	809.34058005	Eh
Virial Ratio	2.00594371

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13188	-0.11167	0.02021
y	1.92649	-1.83998	0.08650
z	-12.09779	11.56257	-0.53522
μ [Debye]			1.37903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-814.15106485	Eh
Dispersion correction	-0.01887412	Eh
Final Single Point Energy	-814.1176603	Eh
Nuclear Repulsion	911.45559967	Eh
Zero point vibrational energy	0.29293976	Eh


Total enthalpy	-813.80774551	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02372672	Eh
Rotational entropy	0.01501296	Eh
Translational entropy	0.01979028	Eh
Final entropy	0.05852995	Eh
Final Gibbs free energy	-813.86627547	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License