Si_25_P_1_25_F_1_P_1_25_F_1_hess_orca

Title:	Si_25_P_1_25_F_1_P_1_25_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488458
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FN2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
Si_25_P_1_25_F_1_P_1_25_F_1_hess_orca
N	1.855711	-0.171920	-2.039905
C	2.377430	-0.984348	-0.980046
C	2.575032	-0.436645	0.277568
C	3.017512	-1.247189	1.311223
C	3.287222	-2.586922	1.079455
C	3.113794	-3.120054	-0.189869
C	2.646831	-2.323848	-1.222889
Si	0.437224	0.674984	-1.998932
F	0.137919	1.529280	-3.284554
N	-0.665363	0.736380	-0.770374
C	-1.650880	1.783679	-0.746641
C	-1.247489	3.108928	-0.695711
C	-2.204983	4.112685	-0.689171
C	-3.551001	3.784883	-0.714027
C	-3.944158	2.452986	-0.747547
C	-2.996259	1.444758	-0.770589
C	-0.633563	-0.212490	0.305758
C	-0.625445	0.246507	1.615960
C	-0.539409	-0.669730	2.649855
C	-0.444826	-2.028675	2.378583
C	-0.462477	-2.476869	1.068036
C	-0.575788	-1.569122	0.026223
H	2.383306	-0.188971	-2.905605
H	2.399088	0.617615	0.454082
H	3.162524	-0.824761	2.295687
H	3.642571	-3.214368	1.885178
H	3.334267	-4.162123	-0.376632
H	2.485940	-2.746509	-2.206748
H	-0.195278	3.365455	-0.633698
H	-1.895575	5.147882	-0.652146
H	-4.296832	4.567525	-0.702496
H	-4.994767	2.198448	-0.764473
H	-3.297988	0.405702	-0.801406
H	-0.687078	1.306596	1.825586
H	-0.540321	-0.319687	3.673055
H	-0.370333	-2.737996	3.191296
H	-0.405238	-3.534491	0.852114
H	-0.631515	-1.927474	-0.996203

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.433712
N1	H23	1.013945
N1	Si8	1.652583
C2	C3	1.385864
C2	C7	1.387736
C3	H24	1.083318
C3	C4	1.386078
C4	C5	1.386126
C4	H25	1.081038
C5	H26	1.081273
C5	C6	1.387620
C6	H27	1.081386
C6	C7	1.385326
C7	H28	1.082824
Si8	F9	1.572332
Si8	N10	1.651915
N10	C17	1.435070
N10	C11	1.438278
C11	C16	1.387619
C11	C12	1.386219
C12	C13	1.387215
C12	H29	1.084804
C13	C14	1.385582
C13	H30	1.081081
C14	H31	1.081169
C14	C15	1.389117
C15	C16	1.384040
C15	H32	1.081136
C16	H33	1.082417
C17	C18	1.388299
C17	C22	1.386336
C18	H34	1.082373
C18	C19	1.384136
C19	C20	1.388980
C19	H35	1.081420
C20	H36	1.081290
C20	C21	1.385180
C21	C22	1.386441
C21	H37	1.080955
C22	H38	1.084839

Total SCF energy

	Value	Units
Total Energy	-1191.94235984	Eh
Nuclear Repulsion	1884.75752887	Eh
Electronic Energy	-3076.69988871	Eh
One Electron Energy	-5353.17395391	Eh
Two Electron Energy	2276.47406520	Eh
Potential Energy	-2376.32932532	Eh
Kinetic Energy	1184.38696548	Eh
Virial Ratio	2.00637916

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48583	0.99910	0.51328
y	-5.43635	5.28841	-0.14794
z	11.87377	-12.45908	-0.58531
μ [Debye]			2.01417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1191.94235984	Eh
Dispersion correction	-0.03214628	Eh
Final Single Point Energy	-1191.92014759	Eh
Nuclear Repulsion	1884.75752887	Eh
Zero point vibrational energy	0.30936634	Eh


Total enthalpy	-1191.5914582	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.027412	Eh
Rotational entropy	0.01626604	Eh
Translational entropy	0.0204618	Eh
Final entropy	0.06413983	Eh
Final Gibbs free energy	-1191.65559803	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License