Si_26_P_1_26_F_P_1_26_F_hess_orca

Title:	Si_26_P_1_26_F_P_1_26_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488473
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2N2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
Si_26_P_1_26_F_P_1_26_F_hess_orca
F	-0.138697	0.425509	-3.009620
Si	0.166602	-0.461517	-1.707481
N	1.359689	0.341973	-0.771367
C	2.221544	1.357134	-1.265532
C	1.720712	2.531839	-1.813266
C	2.588854	3.509905	-2.276912
C	3.959811	3.335309	-2.180847
C	4.462024	2.169231	-1.619726
C	3.600208	1.183339	-1.171263
C	1.522714	-0.030428	0.587078
C	1.603449	-1.369398	0.954820
C	1.678594	-1.721911	2.294906
C	1.705351	-0.744636	3.275767
C	1.655673	0.593158	2.906846
C	1.557664	0.950980	1.574521
F	0.661673	-1.868619	-2.303186
N	-1.212626	-0.748465	-0.727923
C	-2.087263	-1.856265	-0.888258
C	-3.440537	-1.625675	-1.123741
C	-4.315402	-2.688414	-1.268778
C	-3.849178	-3.993903	-1.194898
C	-2.503799	-4.225449	-0.958153
C	-1.625794	-3.163740	-0.793957
C	-1.538684	0.183763	0.290528
C	-1.720365	-0.257878	1.598391
C	-1.971473	0.651092	2.609971
C	-2.032125	2.011088	2.335166
C	-1.861155	2.451964	1.033150
C	-1.629857	1.542247	0.010705
H	0.653174	2.692936	-1.863765
H	2.186619	4.418729	-2.704809
H	4.633402	4.103512	-2.536145
H	5.530938	2.022365	-1.538302
H	3.991263	0.271435	-0.738518
H	1.630098	-2.140840	0.195441
H	1.735206	-2.767679	2.567476
H	1.771956	-1.021183	4.319450
H	1.672028	1.365622	3.664232
H	1.485703	1.993396	1.293669
H	-3.801961	-0.607347	-1.189123
H	-5.364574	-2.495709	-1.450334
H	-4.531864	-4.823974	-1.317286
H	-2.131560	-5.239073	-0.889693
H	-0.584118	-3.354697	-0.578182
H	-1.639891	-1.313770	1.820397
H	-2.099037	0.296213	3.624015
H	-2.216865	2.720134	3.131040
H	-1.922127	3.507927	0.804475
H	-1.535796	1.889670	-1.010878

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	1.604864
Si2	F16	1.606205
Si2	N3	1.716206
Si2	N17	1.715850
N3	C10	1.417968
N3	C4	1.420403
C4	C9	1.392769
C4	C5	1.389524
C5	C6	1.387534
C5	H30	1.080805
C6	C7	1.385365
C6	H31	1.082058
C7	H32	1.081710
C7	C8	1.388097
C8	C9	1.384135
C8	H33	1.082024
C9	H34	1.082479
C10	C15	1.392633
C10	C11	1.390896
C11	H35	1.082815
C11	C12	1.387711
C12	C13	1.384872
C12	H36	1.082188
C13	H37	1.081753
C13	C14	1.388619
C14	C15	1.383016
C14	H38	1.081943
C15	H39	1.081983
N17	C18	1.420534
N17	C24	1.418663
C18	C23	1.389726
C18	C19	1.392830
C19	H40	1.082541
C19	C20	1.384138
C20	C21	1.388209
C20	H41	1.082063
C21	C22	1.385535
C21	H42	1.081692
C22	H43	1.081981
C22	C23	1.387472
C23	H44	1.080792
C24	C29	1.389997
C24	C25	1.392322
C25	C26	1.382959
C25	H45	1.081975
C26	C27	1.388807
C26	H46	1.081895
C27	C28	1.385225
C27	H47	1.081800
C28	H48	1.082159
C28	C29	1.387976
C29	H49	1.083135

Total SCF energy

	Value	Units
Total Energy	-1522.49723362	Eh
Nuclear Repulsion	2981.64214694	Eh
Electronic Energy	-4504.13938055	Eh
One Electron Energy	-8014.46386182	Eh
Two Electron Energy	3510.32448126	Eh
Potential Energy	-3034.89748472	Eh
Kinetic Energy	1512.40025110	Eh
Virial Ratio	2.00667613

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52286	1.43138	-0.09148
y	4.25194	-3.96796	0.28398
z	15.68185	-14.66696	1.01489
μ [Debye]			2.68881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1522.49723362	Eh
Dispersion correction	-0.04443924	Eh
Final Single Point Energy	-1522.46550056	Eh
Nuclear Repulsion	2981.64214694	Eh
Zero point vibrational energy	0.3953286	Eh


Total enthalpy	-1522.04528828	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03762208	Eh
Rotational entropy	0.01693478	Eh
Translational entropy	0.02084351	Eh
Final entropy	0.07540036	Eh
Final Gibbs free energy	-1522.12068864	Eh

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