Si_18_P_1_18_F_1_P_1_18_F_1_opt_orca

Title:	Si_18_P_1_18_F_1_P_1_18_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488363
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28FN2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

44
Si_18_P_1_18_F_1_P_1_18_F_1_opt_orca
N	1.751816	0.099330	0.034477
C	3.128140	0.319176	0.575883
C	3.363877	-0.578362	1.786115
C	4.097722	-0.055900	-0.541231
C	3.291267	1.790094	0.943995
Si	0.260200	0.184155	0.730735
F	0.311538	0.530303	2.275593
N	-1.177633	-0.085720	-0.053163
C	-1.571705	-1.515564	-0.245052
C	-3.061378	-1.757636	-0.031895
C	-1.142256	-2.008525	-1.626053
C	-0.814655	-2.311124	0.823820
C	-1.934924	1.132519	-0.473266
C	-0.960603	2.305206	-0.311850
C	-3.142677	1.391977	0.429008
C	-2.356084	1.066178	-1.937096
H	1.736066	-0.082808	-0.961505
H	2.713958	-0.328880	2.624525
H	4.388726	-0.461224	2.137245
H	3.221732	-1.629756	1.533378
H	3.992131	-1.102433	-0.831786
H	5.124094	0.086426	-0.207140
H	3.958124	0.569011	-1.425917
H	4.305666	1.981719	1.293435
H	3.111994	2.436616	0.084194
H	2.614792	2.086246	1.747457
H	-3.256467	-2.827242	-0.112376
H	-3.680443	-1.270957	-0.783231
H	-3.392063	-1.437189	0.955241
H	-1.368496	-3.069009	-1.739297
H	-1.650518	-1.482242	-2.430699
H	-0.066833	-1.888178	-1.772515
H	0.280606	-2.227351	0.724687
H	-1.117890	-2.034285	1.836051
H	-1.000220	-3.380368	0.719717
H	-0.095639	2.235986	-0.977110
H	-0.628491	2.450464	0.730038
H	-1.449705	3.249399	-0.552376
H	-3.940097	0.669677	0.280248
H	-2.863046	1.376897	1.483023
H	-3.561741	2.374440	0.210455
H	-2.826581	2.007729	-2.221784
H	-1.504803	0.908784	-2.599591
H	-3.087604	0.282423	-2.124286

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	Si6	1.648299
N1	C2	1.495233
N1	H17	1.012622
C2	C5	1.525030
C2	C4	1.526013
C2	C3	1.525060
C3	H19	1.089646
C3	H18	1.089756
C3	H20	1.090647
C4	H21	1.091239
C4	H22	1.088721
C4	H23	1.092095
C5	H24	1.089878
C5	H26	1.091272
C5	H25	1.090590
Si6	F7	1.583995
Si6	N8	1.659727
N8	C9	1.495516
N8	C13	1.494685
C9	C12	1.532491
C9	C11	1.527940
C9	C10	1.524192
C10	H27	1.090227
C10	H29	1.089255
C10	H28	1.088395
C11	H30	1.090245
C11	H31	1.087547
C11	H32	1.092002
C12	H33	1.102924
C12	H34	1.092338
C12	H35	1.090208
C13	C14	1.533151
C13	C16	1.524656
C13	C15	1.529733
C14	H38	1.090217
C14	H37	1.103145
C14	H36	1.093401
C15	H40	1.090582
C15	H41	1.090236
C15	H39	1.086152
C16	H44	1.088317
C16	H42	1.090382
C16	H43	1.090116

Total SCF energy

	Value	Units
Total Energy	-971.08832357	Eh
Nuclear Repulsion	1462.52980019	Eh
Electronic Energy	-2433.61812376	Eh
One Electron Energy	-4215.36020360	Eh
Two Electron Energy	1781.74207984	Eh
Potential Energy	-1935.90005721	Eh
Kinetic Energy	964.81173364	Eh
Virial Ratio	2.00650551

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15563	1.30301	0.14737
y	-2.23002	2.16985	-0.06017
z	-9.88235	9.26694	-0.61541
μ [Debye]			1.61573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.08832357	Eh
Dispersion correction	-0.03064803	Eh
Final Single Point Energy	-971.05311884	Eh
Nuclear Repulsion	1462.52980019	Eh

Report data

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