Si_41_R_1_41_R_1_41_hess_orca

Title:	Si_41_R_1_41_R_1_41_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488681
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20P2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

47
Si_41_R_1_41_R_1_41_hess_orca
P	-1.414780	-1.068060	0.273178
Si	-0.083077	-1.867439	1.835902
P	1.335683	-0.339507	1.117013
C	1.617678	0.115710	-0.565927
C	1.389998	-0.806199	-1.600626
C	1.553761	-0.409681	-2.914938
C	1.926219	0.896798	-3.205104
C	2.152491	1.813746	-2.181565
C	2.009872	1.430812	-0.863037
C	2.623161	0.170375	2.179880
C	2.369994	0.221211	3.564946
C	3.380964	0.573366	4.431073
C	4.647550	0.872113	3.931098
C	4.908616	0.818994	2.563725
C	3.907385	0.470808	1.683254
C	-2.734507	-2.061937	-0.291845
C	-2.549375	-3.457624	-0.340090
C	-3.588322	-4.270890	-0.734196
C	-4.815729	-3.706827	-1.078642
C	-5.009007	-2.328139	-1.029985
C	-3.978953	-1.500013	-0.639143
C	-1.583926	0.628851	-0.185477
C	-1.889143	0.949511	-1.517777
C	-1.921726	2.273687	-1.905565
C	-1.674917	3.281421	-0.976251
C	-1.392795	2.969225	0.347586
C	-1.337353	1.647526	0.749469
H	1.147442	-1.836920	-1.378803
H	1.414152	-1.124598	-3.713998
H	2.056270	1.201440	-4.234985
H	2.441018	2.828888	-2.417163
H	2.176981	2.152008	-0.072992
H	1.382982	0.004628	3.957110
H	3.192315	0.620898	5.494275
H	5.440305	1.143792	4.615361
H	5.900404	1.037077	2.192989
H	4.120903	0.401636	0.625071
H	-1.592561	-3.899772	-0.087253
H	-3.451569	-5.342138	-0.778994
H	-5.631041	-4.349412	-1.383236
H	-5.971392	-1.907139	-1.285232
H	-4.140671	-0.432387	-0.573827
H	-2.071822	0.170827	-2.247520
H	-2.140348	2.526272	-2.933951
H	-1.719363	4.317139	-1.285578
H	-1.238967	3.758360	1.070584
H	-1.164698	1.411664	1.791089

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
P1	C16	1.746059
P1	C22	1.765922
P3	C10	1.745642
P3	C4	1.766078
C4	C5	1.404406
C4	C9	1.404131
C5	H28	1.081862
C5	C6	1.382556
C6	H29	1.081246
C6	C7	1.389176
C7	H30	1.081839
C7	C8	1.392704
C8	H31	1.081327
C8	C9	1.380397
C9	H32	1.082691
C10	C11	1.408931
C10	C15	1.409301
C11	C12	1.377044
C11	H33	1.083925
C12	C13	1.394082
C12	H34	1.080854
C13	C14	1.393085
C13	H35	1.081890
C14	H36	1.081041
C14	C15	1.378015
C15	H37	1.081724
C16	C17	1.408738
C16	C21	1.408907
C17	C18	1.377001
C17	H38	1.083935
C18	C19	1.394037
C18	H39	1.080870
C19	C20	1.393020
C19	H40	1.081863
C20	H41	1.081007
C20	C21	1.378246
C21	H42	1.081778
C22	C27	1.404500
C22	C23	1.403924
C23	C24	1.380175
C23	H43	1.082703
C24	C25	1.392863
C24	H44	1.081283
C25	C26	1.389102
C25	H45	1.081837
C26	C27	1.382560
C26	H46	1.081260
C27	H47	1.081856

Total SCF energy

	Value	Units
Total Energy	-1894.97195600	Eh
Nuclear Repulsion	2771.00307435	Eh
Electronic Energy	-4665.97503035	Eh
One Electron Energy	-8059.07148905	Eh
Two Electron Energy	3393.09645870	Eh
Potential Energy	-3780.98913915	Eh
Kinetic Energy	1886.01718315	Eh
Virial Ratio	2.00474798

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.40704	-0.37840	0.02863
y	7.54169	-7.33281	0.20887
z	-7.43936	7.24529	-0.19408
μ [Debye]			0.72837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1894.971956	Eh
Dispersion correction	-0.04370651	Eh
Final Single Point Energy	-1894.95644003	Eh
Nuclear Repulsion	2771.00307435	Eh
Zero point vibrational energy	0.38025011	Eh


Total enthalpy	-1894.55125726	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03811136	Eh
Rotational entropy	0.0170895	Eh
Translational entropy	0.02082914	Eh
Final entropy	0.07603	Eh
Final Gibbs free energy	-1894.62728726	Eh

Report data

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