Si_22_P_1_22_O_P_1_22_O_hess_orca

Title:	Si_22_P_1_22_O_P_1_22_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488428
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20N2OSi
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
Si_22_P_1_22_O_P_1_22_O_hess_orca
C	-1.961378	2.194226	0.285767
C	-1.381569	0.908225	0.857621
N	-1.449568	-0.227361	-0.046094
C	-2.773551	-0.836902	-0.181561
C	-3.155396	-1.735706	0.984868
Si	-0.135931	-1.152910	-0.596190
N	1.314066	-0.284002	-0.737119
C	2.542382	-1.067442	-0.888333
C	3.092525	-1.586844	0.430009
C	1.454489	1.148749	-0.910537
C	2.252943	1.839841	0.184977
O	-0.254235	-2.632876	-0.943672
H	-1.435084	2.504591	-0.617084
H	-3.015636	2.088629	0.030094
H	-1.882818	3.000969	1.015207
H	-0.344018	1.077028	1.148472
H	-1.903447	0.663902	1.789532
H	-2.799647	-1.423277	-1.100219
H	-3.515334	-0.043523	-0.309742
H	-4.161100	-2.133709	0.845226
H	-3.146572	-1.204026	1.937419
H	-2.466918	-2.577293	1.051072
H	3.286050	-0.437696	-1.384529
H	2.360238	-1.910687	-1.556700
H	4.023901	-2.131693	0.270321
H	2.386955	-2.277734	0.893155
H	3.289764	-0.778783	1.134598
H	0.464419	1.598743	-0.982062
H	1.932874	1.345904	-1.877439
H	2.292711	2.914598	0.004255
H	3.280906	1.478604	0.225290
H	1.808080	1.678457	1.167496

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.522168
C1	H13	1.090161
C1	H14	1.089945
C1	H15	1.090453
C2	H16	1.090688
C2	H17	1.095677
C2	N3	1.452887
N3	Si6	1.698496
N3	C4	1.463838
C4	H19	1.093674
C4	H18	1.090160
C4	C5	1.521253
C5	H20	1.090572
C5	H21	1.090924
C5	H22	1.089336
Si6	N7	1.696276
Si6	O12	1.524808
N7	C10	1.450023
N7	C8	1.464720
C8	H23	1.093541
C8	H24	1.091308
C8	C9	1.520020
C9	H25	1.090790
C9	H27	1.090097
C9	H26	1.090716
C10	H29	1.096641
C10	H28	1.089885
C10	C11	1.521607
C11	H30	1.090571
C11	H31	1.090333
C11	H32	1.090546

Total SCF energy

	Value	Units
Total Energy	-789.76903046	Eh
Nuclear Repulsion	900.44959625	Eh
Electronic Energy	-1690.21862671	Eh
One Electron Energy	-2869.37320383	Eh
Two Electron Energy	1179.15457711	Eh
Potential Energy	-1574.89035305	Eh
Kinetic Energy	785.12132259	Eh
Virial Ratio	2.00591973

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.27362	-1.08625	0.18737
y	9.99052	-8.18545	1.80507
z	6.44970	-5.97308	0.47662
μ [Debye]			4.76920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-789.76903046	Eh
Dispersion correction	-0.01968012	Eh
Final Single Point Energy	-789.73674143	Eh
Nuclear Repulsion	900.44959625	Eh
Zero point vibrational energy	0.29325061	Eh


Total enthalpy	-789.42676035	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02315866	Eh
Rotational entropy	0.01496049	Eh
Translational entropy	0.01976791	Eh
Final entropy	0.05788706	Eh
Final Gibbs free energy	-789.48464741	Eh

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