Si_41_P_1_41_O_P_1_41_O_sp_orca

Title:	Si_41_P_1_41_O_P_1_41_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488680
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20OP2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
Si_41_P_1_41_O_P_1_41_O_sp_orca
O	0.098910	2.903232	-0.075283
Si	0.041831	1.376709	-0.015129
P	-1.266410	0.272688	1.443957
C	-2.807324	1.262661	1.318167
C	-2.767803	2.640050	1.533697
C	-3.939834	3.379469	1.534783
C	-5.164046	2.758050	1.337896
C	-5.209142	1.387057	1.137948
C	-4.039834	0.641285	1.128139
C	-1.633480	-1.224069	0.455709
C	-1.469565	-2.461690	1.070066
C	-1.725630	-3.633521	0.373171
C	-2.142316	-3.579482	-0.947245
C	-2.308525	-2.349890	-1.571213
C	-2.059894	-1.180252	-0.872895
P	1.239893	0.067353	-1.394071
C	1.569573	-1.357076	-0.294774
C	1.401698	-2.633035	-0.824178
C	1.645924	-3.756697	-0.047807
C	2.050039	-3.615760	1.269979
C	2.216757	-2.347244	1.810837
C	1.983978	-1.226016	1.032012
C	2.830961	0.978949	-1.424363
C	2.847165	2.297148	-1.879742
C	4.048092	2.973566	-2.016388
C	5.246961	2.343610	-1.714716
C	5.236110	1.031031	-1.269739
C	4.036783	0.349391	-1.124683
H	-1.822322	3.147377	1.673314
H	-3.891191	4.449602	1.686860
H	-6.076742	3.339083	1.340724
H	-6.158471	0.889993	0.986267
H	-4.096282	-0.427691	0.968562
H	-1.132342	-2.508580	2.097546
H	-1.591696	-4.588723	0.863255
H	-2.339170	-4.493563	-1.492126
H	-2.632509	-2.301639	-2.602384
H	-2.214006	-0.226174	-1.363823
H	1.073762	-2.748011	-1.849340
H	1.513489	-4.742317	-0.473978
H	2.237838	-4.491810	1.876922
H	2.531835	-2.231148	2.839417
H	2.142447	-0.242476	1.459545
H	1.921315	2.808590	-2.108812
H	4.043981	4.000146	-2.357941
H	6.183528	2.873867	-1.825708
H	6.165294	0.529413	-1.032295
H	4.047809	-0.675210	-0.777145

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	1.393305
C4	C5	1.394710
C5	H29	1.082039
C5	C6	1.385784
C6	C7	1.386947
C6	H30	1.081979
C7	H31	1.081953
C7	C8	1.386230
C8	C9	1.386922
C8	H32	1.082269
C9	H33	1.082294
C10	C11	1.391405
C10	C15	1.396043
C11	C12	1.387235
C11	H34	1.082420
C12	H35	1.081911
C12	C13	1.385657
C13	C14	1.388833
C13	H36	1.082216
C14	H37	1.081946
C14	C15	1.384745
C15	H38	1.083986
P16	C23	1.833964
P16	C17	1.829246
C17	C18	1.391590
C17	C22	1.396162
C18	C19	1.387449
C18	H39	1.082460
C19	C20	1.385544
C19	H40	1.081946
C20	C21	1.389048
C20	H41	1.082179
C21	H42	1.082002
C21	C22	1.384885
C22	H43	1.084088
C23	C28	1.392896
C23	C24	1.394733
C24	H44	1.082240
C24	C25	1.385077
C25	C26	1.387493
C25	H45	1.081916
C26	C27	1.385996
C26	H46	1.081966
C27	C28	1.387105
C27	H47	1.082305
C28	H48	1.081994

Total SCF energy

	Value	Units
Total Energy	-1970.35910078	Eh
Nuclear Repulsion	2976.26457031	Eh
Electronic Energy	-4946.62367109	Eh
One Electron Energy	-8624.86479517	Eh
Two Electron Energy	3678.24112408	Eh
Potential Energy	-3937.36211731	Eh
Kinetic Energy	1967.00301653	Eh
Virial Ratio	2.00170619
MP2 Energy	-1972.69917343	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06488	0.02308	-0.04180
y	-7.50616	5.30374	-2.20242
z	-0.13033	0.17846	0.04813
μ [Debye]			5.60044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1970.35910078	Eh
Dispersion correction	-0.06300415	Eh
Final Single Point Energy	-1972.76217758	Eh
Nuclear Repulsion	2976.26457031	Eh
MP2 Energy	-1972.69917343	Eh

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