Si_17_P_1_17_F_P_1_17_F_hess_orca

Title:	Si_17_P_1_17_F_P_1_17_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488353
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2N2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
Si_17_P_1_17_F_P_1_17_F_hess_orca
N	-1.254832	-0.676714	0.896700
C	-2.228066	-0.172081	-0.073010
C	-2.485894	-1.263529	-1.113244
C	-3.539479	0.178555	0.636611
C	-1.693020	1.071374	-0.777881
Si	-0.005937	0.128895	1.724790
F	-0.510103	1.380097	2.612933
F	0.517922	-0.975074	2.782886
N	1.233456	0.810575	0.782586
C	2.226321	0.163070	-0.071513
C	3.517212	-0.068014	0.718799
C	2.507986	1.076004	-1.266110
C	1.704703	-1.176500	-0.581662
H	-1.563751	-1.538217	1.324923
H	-1.567596	-1.521338	-1.642727
H	-2.866824	-2.174148	-0.644976
H	-3.224137	-0.942489	-1.849807
H	-3.954229	-0.692673	1.148098
H	-3.377528	0.957644	1.382027
H	-4.292159	0.533364	-0.069995
H	-1.519954	1.893008	-0.080847
H	-2.419273	1.419519	-1.513157
H	-0.757217	0.869000	-1.296653
H	1.526765	1.734620	1.066718
H	3.330655	-0.716756	1.575177
H	4.288870	-0.532213	0.101740
H	3.919466	0.874459	1.096454
H	2.879392	2.050007	-0.939086
H	1.601853	1.244196	-1.849430
H	3.262510	0.642716	-1.923946
H	2.446321	-1.632576	-1.238576
H	1.516261	-1.882444	0.229372
H	0.780209	-1.062237	-1.147297

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	Si6	1.701316
N1	C2	1.463618
N1	H14	1.010442
C2	C4	1.531767
C2	C3	1.529647
C2	C5	1.526204
C3	H15	1.090912
C3	H17	1.091144
C3	H16	1.092524
C4	H19	1.090345
C4	H20	1.091654
C4	H18	1.092096
C5	H21	1.091279
C5	H23	1.088948
C5	H22	1.090541
Si6	F8	1.616398
Si6	N9	1.699568
Si6	F7	1.615081
N9	C10	1.461003
N9	H24	1.010258
C10	C12	1.529655
C10	C13	1.525380
C10	C11	1.531141
C11	H25	1.090437
C11	H26	1.091649
C11	H27	1.092102
C12	H28	1.092506
C12	H30	1.090776
C12	H29	1.090701
C13	H32	1.091624
C13	H31	1.090660
C13	H33	1.089811

Total SCF energy

	Value	Units
Total Energy	-914.17796586	Eh
Nuclear Repulsion	1078.40476452	Eh
Electronic Energy	-1992.58273037	Eh
One Electron Energy	-3400.63158204	Eh
Two Electron Energy	1408.04885167	Eh
Potential Energy	-1822.81604399	Eh
Kinetic Energy	908.63807813	Eh
Virial Ratio	2.00609691

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01730	-0.03234	-0.01504
y	-1.66391	1.59002	-0.07388
z	-22.01990	21.08195	-0.93795
μ [Debye]			2.39177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-914.17796586	Eh
Dispersion correction	-0.02098844	Eh
Final Single Point Energy	-914.14535344	Eh
Nuclear Repulsion	1078.40476452	Eh
Zero point vibrational energy	0.2935443	Eh


Total enthalpy	-913.83424266	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02361986	Eh
Rotational entropy	0.01511415	Eh
Translational entropy	0.01992434	Eh
Final entropy	0.05865835	Eh
Final Gibbs free energy	-913.89290101	Eh

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