Si_40_P_1_40_O_P_1_40_O_sp_orca

Title:	Si_40_P_1_40_O_P_1_40_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488668
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16OP2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
Si_40_P_1_40_O_P_1_40_O_sp_orca
O	0.338521	3.054355	1.668522
Si	0.499885	1.624034	1.155056
P	-0.247293	0.970700	-0.858249
C	-0.483899	-0.818282	-0.551834
C	0.041436	-1.709583	-1.482625
C	-0.116650	-3.077788	-1.316362
C	-0.794487	-3.569636	-0.212752
C	-1.319220	-2.689879	0.725328
C	-1.169916	-1.323705	0.554140
C	-1.955917	1.640113	-0.825608
C	-2.171474	2.989439	-0.546297
C	-3.447373	3.523877	-0.632132
C	-4.519703	2.728717	-1.009180
C	-4.307826	1.389491	-1.297026
C	-3.035162	0.845450	-1.207524
P	1.612630	0.047020	2.310706
C	2.452776	-0.845551	0.944771
C	2.382021	-2.235451	0.958767
C	2.990237	-2.981908	-0.039245
C	3.669773	-2.347163	-1.066538
C	3.746238	-0.961037	-1.090667
C	3.145394	-0.215459	-0.089489
H	0.581166	-1.330996	-2.341286
H	0.294533	-3.758688	-2.049789
H	-0.917755	-4.636829	-0.082016
H	-1.850312	-3.068229	1.588819
H	-1.610497	-0.647803	1.278082
H	-1.351311	3.624060	-0.236204
H	-3.601124	4.569154	-0.398789
H	-5.513685	3.150433	-1.077700
H	-5.136209	0.759344	-1.593507
H	-2.890786	-0.202597	-1.436078
H	2.640773	0.943583	2.686319
H	1.840830	-2.736739	1.750810
H	2.926386	-4.061723	-0.014884
H	4.141886	-2.929216	-1.847211
H	4.275974	-0.458737	-1.889262
H	3.225616	0.865074	-0.116297

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	1.528236
P3	C10	1.835368
P3	C4	1.830390
C4	C9	1.396156
C4	C5	1.391677
C5	C6	1.387307
C5	H23	1.082560
C6	H24	1.081948
C6	C7	1.385400
C7	H25	1.082214
C7	C8	1.388996
C8	C9	1.384929
C8	H26	1.082046
C9	H27	1.083996
C10	C15	1.393599
C10	C11	1.394690
C11	H28	1.082390
C11	C12	1.385969
C12	H29	1.081985
C12	C13	1.387204
C13	C14	1.386100
C13	H30	1.081915
C14	C15	1.386962
C14	H31	1.082222
C15	H32	1.082351
P16	H33	1.414916
P16	C17	1.835295
C17	C22	1.395145
C17	C18	1.391770
C18	H34	1.082363
C18	C19	1.386778
C19	C20	1.385641
C19	H35	1.081975
C20	C21	1.388443
C20	H36	1.082186
C21	H37	1.081979
C21	C22	1.385373
C22	H38	1.083838

Total SCF energy

	Value	Units
Total Energy	-1739.98967735	Eh
Nuclear Repulsion	2142.70662267	Eh
Electronic Energy	-3882.69630003	Eh
One Electron Energy	-6651.66613373	Eh
Two Electron Energy	2768.96983370	Eh
Potential Energy	-3477.20846874	Eh
Kinetic Energy	1737.21879138	Eh
Virial Ratio	2.00159501
MP2 Energy	-1741.83487407	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00581	4.12167	0.11585
y	-10.26313	7.94866	-2.31447
z	-6.76049	5.82037	-0.94012
μ [Debye]			6.35654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1739.98967735	Eh
Dispersion correction	-0.05013756	Eh
Final Single Point Energy	-1741.88501162	Eh
Nuclear Repulsion	2142.70662267	Eh
MP2 Energy	-1741.83487407	Eh

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