Si_41_P_1_41_O_P_1_41_O_opt_orca

Title:	Si_41_P_1_41_O_P_1_41_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488679
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20OP2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
Si_41_P_1_41_O_P_1_41_O_opt_orca
O	0.101674	3.118683	-0.072841
Si	0.044594	1.592160	-0.012687
P	-1.263646	0.488139	1.446399
C	-2.804560	1.478112	1.320609
C	-2.765039	2.855501	1.536138
C	-3.937070	3.594921	1.537225
C	-5.161283	2.973501	1.340338
C	-5.206378	1.602508	1.140390
C	-4.037071	0.856736	1.130581
C	-1.630717	-1.008618	0.458151
C	-1.466801	-2.246239	1.072507
C	-1.722867	-3.418069	0.375612
C	-2.139552	-3.364031	-0.944803
C	-2.305761	-2.134439	-1.568771
C	-2.057130	-0.964801	-0.870454
P	1.242657	0.282804	-1.391629
C	1.572337	-1.141624	-0.292332
C	1.404462	-2.417584	-0.821736
C	1.648688	-3.541246	-0.045365
C	2.052803	-3.400309	1.272421
C	2.219521	-2.131793	1.813279
C	1.986742	-1.010565	1.034454
C	2.833725	1.194400	-1.421922
C	2.849929	2.512599	-1.877300
C	4.050856	3.189017	-2.013946
C	5.249724	2.559061	-1.712274
C	5.238874	1.246482	-1.267298
C	4.039546	0.564842	-1.122241
H	-1.819558	3.362828	1.675756
H	-3.888427	4.665053	1.689302
H	-6.073978	3.554534	1.343165
H	-6.155708	1.105444	0.988708
H	-4.093519	-0.212239	0.971004
H	-1.129578	-2.293129	2.099988
H	-1.588933	-4.373272	0.865696
H	-2.336406	-4.278112	-1.489684
H	-2.629745	-2.086188	-2.599942
H	-2.211243	-0.010722	-1.361381
H	1.076526	-2.532560	-1.846898
H	1.516253	-4.526866	-0.471537
H	2.240602	-4.276359	1.879364
H	2.534599	-2.015697	2.841859
H	2.145211	-0.027025	1.461987
H	1.924078	3.024042	-2.106370
H	4.046745	4.215597	-2.355499
H	6.186291	3.089318	-1.823267
H	6.168058	0.744864	-1.029853
H	4.050573	-0.459759	-0.774703

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	Si2	1.528774
P3	C4	1.835834
P3	C10	1.830753
C4	C9	1.393306
C4	C5	1.394710
C5	H29	1.082039
C5	C6	1.385785
C6	C7	1.386948
C6	H30	1.081978
C7	H31	1.081952
C7	C8	1.386230
C8	C9	1.386921
C8	H32	1.082270
C9	H33	1.082293
C10	C11	1.391405
C10	C15	1.396044
C11	C12	1.387234
C11	H34	1.082421
C12	H35	1.081912
C12	C13	1.385656
C13	C14	1.388833
C13	H36	1.082216
C14	H37	1.081946
C14	C15	1.384744
C15	H38	1.083987
P16	C23	1.833964
P16	C17	1.829245
C17	C18	1.391591
C17	C22	1.396162
C18	C19	1.387449
C18	H39	1.082460
C19	C20	1.385544
C19	H40	1.081947
C20	C21	1.389048
C20	H41	1.082179
C21	H42	1.082002
C21	C22	1.384885
C22	H43	1.084088
C23	C28	1.392895
C23	C24	1.394733
C24	H44	1.082242
C24	C25	1.385077
C25	C26	1.387492
C25	H45	1.081916
C26	C27	1.385996
C26	H46	1.081966
C27	C28	1.387106
C27	H47	1.082305
C28	H48	1.081994

Total SCF energy

	Value	Units
Total Energy	-1970.70202969	Eh
Nuclear Repulsion	2974.97911358	Eh
Electronic Energy	-4945.68114327	Eh
One Electron Energy	-8622.00551944	Eh
Two Electron Energy	3676.32437616	Eh
Potential Energy	-3931.87661583	Eh
Kinetic Energy	1961.17458614	Eh
Virial Ratio	2.00485803

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06488	0.03424	-0.03064
y	-7.50616	5.44373	-2.06243
z	-0.13033	0.16651	0.03618
μ [Debye]			5.24367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1970.70202969	Eh
Dispersion correction	-0.04605451	Eh
Final Single Point Energy	-1970.68638096	Eh
Nuclear Repulsion	2974.97911358	Eh

Report data

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