Si_17_P_1_17_O_P_1_17_O_hess_orca

Title:	Si_17_P_1_17_O_P_1_17_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488356
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_17_P_1_17_O_P_1_17_O_hess_orca
N	1.355821	0.006105	0.543251
Si	0.008936	-0.102618	-0.478225
N	-1.371183	0.147619	0.471759
C	-2.771421	0.130732	0.024534
C	-3.654375	0.139901	1.269787
C	-3.043850	-1.138393	-0.779947
C	-3.067591	1.362925	-0.831926
O	0.040787	-0.373534	-1.978250
C	2.768605	-0.101851	0.146686
C	3.072322	0.903078	-0.963424
C	3.076338	-1.519265	-0.338003
C	3.617974	0.221902	1.374161
H	1.213724	-0.039461	1.540322
H	-1.251706	0.544511	1.391341
H	-3.460880	-0.731272	1.898362
H	-3.491238	1.037939	1.872271
H	-4.708944	0.124323	0.994317
H	-2.840928	-2.026882	-0.180115
H	-4.088553	-1.172913	-1.091839
H	-2.424945	-1.180188	-1.675863
H	-2.873668	2.281662	-0.275562
H	-4.110234	1.380027	-1.153925
H	-2.440512	1.366469	-1.724519
H	2.475153	0.700185	-1.852457
H	4.124181	0.851825	-1.248517
H	2.861705	1.920796	-0.631165
H	4.127964	-1.623298	-0.611422
H	2.475909	-1.764851	-1.214958
H	2.858953	-2.253641	0.439837
H	4.679668	0.161817	1.135609
H	3.414882	1.229829	1.740645
H	3.427205	-0.483578	2.187034

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	C9	1.471352
N1	H13	1.008176
N1	Si2	1.693911
Si2	O8	1.524626
Si2	N3	1.694053
N3	H14	1.008677
N3	C4	1.470021
C4	C5	1.526547
C4	C6	1.527117
C4	C7	1.529555
C5	H16	1.093651
C5	H15	1.091554
C5	H17	1.090065
C6	H18	1.091049
C6	H20	1.089704
C6	H19	1.090813
C7	H21	1.091432
C7	H23	1.090854
C7	H22	1.091366
C9	C11	1.529276
C9	C12	1.527396
C9	C10	1.527897
C10	H26	1.091103
C10	H25	1.091014
C10	H24	1.090026
C11	H27	1.091558
C11	H28	1.090815
C11	H29	1.091604
C12	H30	1.089822
C12	H31	1.091546
C12	H32	1.093095

Total SCF energy

	Value	Units
Total Energy	-789.79747518	Eh
Nuclear Repulsion	880.04206437	Eh
Electronic Energy	-1669.83953954	Eh
One Electron Energy	-2829.15790556	Eh
Two Electron Energy	1159.31836602	Eh
Potential Energy	-1574.90860744	Eh
Kinetic Energy	785.11113226	Eh
Virial Ratio	2.00596902

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09310	0.05062	-0.04248
y	0.94009	-0.58839	0.35170
z	4.48035	-2.58065	1.89969
μ [Debye]			4.91188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-789.79747518	Eh
Dispersion correction	-0.01948232	Eh
Final Single Point Energy	-789.76998271	Eh
Nuclear Repulsion	880.04206437	Eh
Zero point vibrational energy	0.29057206	Eh


Total enthalpy	-789.46257211	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02257799	Eh
Rotational entropy	0.01501191	Eh
Translational entropy	0.01976791	Eh
Final entropy	0.05735781	Eh
Final Gibbs free energy	-789.51992992	Eh

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