Si_24_P_1_24_F_P_1_24_F_hess_orca

Title:	Si_24_P_1_24_F_P_1_24_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488449
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H12F2N2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

29
Si_24_P_1_24_F_P_1_24_F_hess_orca
N	-1.181034	-1.922176	0.204495
C	-1.837713	-0.730089	-0.107423
C	-2.708502	-0.699641	-1.196716
C	-3.368495	0.466148	-1.545074
C	-3.173088	1.630062	-0.818222
C	-2.308728	1.603447	0.265218
C	-1.648115	0.440758	0.625243
Si	-0.060867	-2.305682	1.432702
F	0.519521	-3.727784	0.964485
F	-0.703899	-2.561043	2.880648
N	1.113776	-1.105403	1.741606
C	1.822608	-0.266418	0.880248
C	1.756898	-0.399353	-0.505596
C	2.462479	0.466861	-1.323813
C	3.251019	1.473981	-0.788873
C	3.323000	1.605297	0.589151
C	2.615261	0.749209	1.415373
H	-1.456379	-2.692364	-0.386999
H	-2.871115	-1.599265	-1.779780
H	-4.039088	0.459758	-2.394389
H	-3.685260	2.542140	-1.091644
H	-2.140647	2.501252	0.845337
H	-0.980296	0.459793	1.475723
H	1.342726	-0.962021	2.714418
H	1.153006	-1.175065	-0.957224
H	2.392206	0.346594	-2.396814
H	3.800873	2.144127	-1.435146
H	3.931733	2.383455	1.030928
H	2.677920	0.873522	2.490737

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	Si8	1.705973
N1	C2	1.396278
N1	H18	1.009391
C2	C7	1.394141
C2	C3	1.394905
C3	H19	1.084311
C3	C4	1.384199
C4	H20	1.082161
C4	C5	1.386071
C5	C6	1.386243
C5	H21	1.081187
C6	H22	1.082055
C6	C7	1.384873
C7	H23	1.081509
Si8	N11	1.707594
Si8	F9	1.605756
Si8	F10	1.604758
N11	C12	1.395807
N11	H24	1.009624
C12	C13	1.393755
C12	C17	1.395047
C13	C14	1.384793
C13	H25	1.081842
C14	C15	1.386451
C14	H26	1.082004
C15	C16	1.386137
C15	H27	1.081251
C16	H28	1.082244
C16	C17	1.384350
C17	H29	1.084337

Total SCF energy

	Value	Units
Total Energy	-1061.42250792	Eh
Nuclear Repulsion	1306.34868922	Eh
Electronic Energy	-2367.77119714	Eh
One Electron Energy	-4052.34673855	Eh
Two Electron Energy	1684.57554141	Eh
Potential Energy	-2116.38202746	Eh
Kinetic Energy	1054.95951954	Eh
Virial Ratio	2.00612629

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43340	-0.41590	0.01749
y	16.32418	-15.90298	0.42119
z	-9.45824	9.21655	-0.24169
μ [Debye]			1.23513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1061.42250792	Eh
Dispersion correction	-0.02068625	Eh
Final Single Point Energy	-1061.39469552	Eh
Nuclear Repulsion	1306.34868922	Eh
Zero point vibrational energy	0.22916754	Eh


Total enthalpy	-1061.14957383	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02183336	Eh
Rotational entropy	0.01580159	Eh
Translational entropy	0.02017079	Eh
Final entropy	0.05780574	Eh
Final Gibbs free energy	-1061.20737958	Eh

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