Si_18_P_1_18_F_P_1_18_F_hess_orca

Title:	Si_18_P_1_18_F_P_1_18_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488365
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28F2N2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

45
Si_18_P_1_18_F_P_1_18_F_hess_orca
N	1.678965	0.022652	0.258449
C	3.136908	-0.070128	0.266062
C	3.657417	0.701701	1.479684
C	3.715979	0.549998	-1.002408
C	3.567482	-1.536458	0.360394
Si	0.532757	0.167860	-0.988720
F	0.747073	1.533619	-1.828081
F	0.832589	-0.865007	-2.197141
N	-1.053714	0.062941	-0.314073
C	-1.817788	1.344213	-0.149666
C	-0.900994	2.434005	0.438809
C	-2.385340	1.808814	-1.497044
C	-2.983516	1.290072	0.847935
C	-1.665902	-1.269932	-0.046918
C	-0.694335	-2.414035	-0.389653
C	-2.907530	-1.516458	-0.913000
C	-1.988332	-1.479561	1.445715
H	1.272176	-0.116740	1.170907
H	3.367448	1.751485	1.423144
H	4.745279	0.651135	1.542655
H	3.259428	0.291661	2.411636
H	3.428030	1.596445	-1.101853
H	3.395343	0.019666	-1.900051
H	4.805191	0.503504	-0.973534
H	3.193713	-2.100122	-0.495029
H	3.174981	-2.003566	1.266352
H	4.654525	-1.634391	0.383171
H	-0.099669	2.751134	-0.220921
H	-1.489909	3.326148	0.656910
H	-0.460809	2.096549	1.378517
H	-2.906809	2.762418	-1.390806
H	-1.604248	1.947976	-2.241489
H	-3.098649	1.086678	-1.894357
H	-3.759241	0.569297	0.605137
H	-3.464315	2.268947	0.844083
H	-2.643592	1.110230	1.866539
H	-1.153861	-3.352712	-0.081090
H	-0.490457	-2.501112	-1.452308
H	0.253668	-2.341889	0.147367
H	-2.650859	-1.442681	-1.970369
H	-3.720395	-0.821133	-0.720142
H	-3.296941	-2.520202	-0.732923
H	-1.130842	-1.205512	2.062714
H	-2.202721	-2.532765	1.631414
H	-2.848384	-0.924344	1.801782

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	Si6	1.700091
N1	C2	1.460912
N1	H18	1.008706
C2	C5	1.531149
C2	C4	1.526072
C2	C3	1.529552
C3	H20	1.090856
C3	H19	1.090562
C3	H21	1.093189
C4	H22	1.089888
C4	H24	1.090586
C4	H23	1.090790
C5	H26	1.092249
C5	H27	1.091683
C5	H25	1.090490
Si6	F7	1.617330
Si6	F8	1.617713
Si6	N9	1.727150
N9	C14	1.490871
N9	C10	1.500832
C10	C11	1.540929
C10	C12	1.534078
C10	C13	1.535272
C11	H29	1.091012
C11	H30	1.091188
C11	H28	1.085328
C12	H32	1.087966
C12	H31	1.092052
C12	H33	1.090022
C13	H34	1.086378
C13	H36	1.088782
C13	H35	1.090586
C14	C15	1.539604
C14	C17	1.541382
C14	C16	1.533790
C15	H39	1.091927
C15	H38	1.085534
C15	H37	1.089720
C16	H40	1.090574
C16	H41	1.086932
C16	H42	1.091591
C17	H43	1.091366
C17	H45	1.083854
C17	H44	1.090727

Total SCF energy

	Value	Units
Total Energy	-1071.07246801	Eh
Nuclear Repulsion	1657.68111852	Eh
Electronic Energy	-2728.75358652	Eh
One Electron Energy	-4766.42923517	Eh
Two Electron Energy	2037.67564864	Eh
Potential Energy	-2135.18363818	Eh
Kinetic Energy	1064.11117018	Eh
Virial Ratio	2.00654189

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25935	5.99883	-0.26051
y	-2.80412	2.60169	-0.20242
z	15.86671	-14.81433	1.05239
μ [Debye]			2.80332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.07246801	Eh
Dispersion correction	-0.03193151	Eh
Final Single Point Energy	-1071.02777621	Eh
Nuclear Repulsion	1657.68111852	Eh
Zero point vibrational energy	0.41037424	Eh


Total enthalpy	-1070.59492548	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03235066	Eh
Rotational entropy	0.01572045	Eh
Translational entropy	0.02025922	Eh
Final entropy	0.06833033	Eh
Final Gibbs free energy	-1070.66325581	Eh

Report data

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