Se_18_P_1_18_F_1_P_1_18_F_1_hess_orca

Title:	Se_18_P_1_18_F_1_P_1_18_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487870
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28FN2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

44
Se_18_P_1_18_F_1_P_1_18_F_1_hess_orca
N	1.713811	-0.104190	0.023781
C	3.146626	0.118069	0.374160
C	3.392054	1.588021	0.693845
C	3.522265	-0.759982	1.565276
C	3.936120	-0.283465	-0.869312
Se	0.410151	0.892713	0.620029
F	0.294253	0.466034	2.312877
N	-1.038351	0.167520	-0.039599
C	-1.835893	1.130968	-0.926784
C	-3.284337	1.260932	-0.459284
C	-1.263767	2.558986	-0.890816
C	-1.741590	0.670319	-2.383054
C	-1.561018	-1.191094	0.425071
C	-2.324289	-1.898340	-0.698764
C	-0.428139	-2.157318	0.798126
C	-2.460894	-1.020680	1.652421
H	1.484556	-1.067971	-0.193866
H	2.915332	1.911027	1.623243
H	3.084579	2.248242	-0.119140
H	4.460456	1.741378	0.839323
H	2.960343	-0.490143	2.459545
H	4.582225	-0.650811	1.793662
H	3.344964	-1.816394	1.356256
H	5.003822	-0.172884	-0.682648
H	3.763859	-1.326863	-1.139747
H	3.674986	0.339037	-1.724390
H	-3.853486	0.337425	-0.496051
H	-3.796890	1.963270	-1.116245
H	-3.342699	1.660103	0.552902
H	-1.904526	3.172700	-1.522304
H	-1.287810	3.022781	0.097824
H	-0.262949	2.658509	-1.319338
H	-2.191830	1.425137	-3.027996
H	-2.257923	-0.261476	-2.584149
H	-0.701323	0.556706	-2.690394
H	-1.696433	-2.074261	-1.570617
H	-3.229197	-1.389622	-1.015079
H	-2.635850	-2.872614	-0.323107
H	0.202683	-1.834857	1.623654
H	0.180305	-2.435970	-0.065724
H	-0.890584	-3.084532	1.133251
H	-1.927919	-0.577616	2.490283
H	-3.340290	-0.418291	1.449694
H	-2.815405	-2.000502	1.973283

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	Se6	1.746098
N1	C2	1.491685
N1	H17	1.014299
C2	C3	1.524202
C2	C5	1.526680
C2	C4	1.526707
C3	H20	1.089112
C3	H18	1.093333
C3	H19	1.091502
C4	H23	1.091390
C4	H22	1.089768
C4	H21	1.090086
C5	H24	1.089522
C5	H25	1.091553
C5	H26	1.089430
Se6	F7	1.749635
Se6	N8	1.749049
N8	C9	1.533428
N8	C13	1.528048
C9	C11	1.538784
C9	C12	1.530298
C9	C10	1.527559
C10	H29	1.089616
C10	H27	1.085425
C10	H28	1.089765
C11	H31	1.092288
C11	H30	1.089034
C11	H32	1.093239
C12	H35	1.090652
C12	H33	1.090145
C12	H34	1.084104
C13	C16	1.531406
C13	C14	1.531595
C13	C15	1.534983
C14	H36	1.088705
C14	H37	1.085222
C14	H38	1.089678
C15	H40	1.092743
C15	H39	1.087848
C15	H41	1.088986
C16	H42	1.087373
C16	H43	1.085038
C16	H44	1.090267

Total SCF energy

	Value	Units
Total Energy	-3082.25450347	Eh
Nuclear Repulsion	1901.14830310	Eh
Electronic Energy	-4983.40280657	Eh
One Electron Energy	-8028.88922923	Eh
Two Electron Energy	3045.48642266	Eh
Potential Energy	-6157.18223156	Eh
Kinetic Energy	3074.92772809	Eh
Virial Ratio	2.00238275

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75950	6.91793	0.15843
y	-14.95312	14.74999	-0.20314
z	-14.71571	14.00331	-0.71240
μ [Debye]			1.92553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3082.25450347	Eh
Dispersion correction	-0.0315089	Eh
Final Single Point Energy	-3082.20830452	Eh
Nuclear Repulsion	1901.1483031	Eh
Zero point vibrational energy	0.40647986	Eh


Total enthalpy	-3081.78049808	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02981072	Eh
Rotational entropy	0.01566018	Eh
Translational entropy	0.02041926	Eh
Final entropy	0.06589016	Eh
Final Gibbs free energy	-3081.84638825	Eh

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