Se_26_P_1_26_F_P_1_26_F_hess_orca

Title:	Se_26_P_1_26_F_P_1_26_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487981
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2N2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
Se_26_P_1_26_F_P_1_26_F_hess_orca
F	0.165385	-0.049236	-2.258320
Se	-0.026753	1.185335	-0.961581
N	-1.438476	0.170272	-0.364675
C	-2.327243	-0.301406	-1.371429
C	-2.620769	-1.658317	-1.416702
C	-3.519565	-2.143778	-2.351318
C	-4.118751	-1.282474	-3.259986
C	-3.824074	0.071014	-3.219475
C	-2.940820	0.563248	-2.270276
C	-1.947143	0.298250	0.952108
C	-1.148530	-0.007504	2.051058
C	-1.668234	0.070761	3.331725
C	-2.991238	0.433656	3.535976
C	-3.789987	0.729089	2.442377
C	-3.272242	0.671369	1.158640
F	-0.201985	2.222882	0.499511
N	1.435515	0.456269	-0.114726
C	2.339359	1.388180	0.465080
C	2.749889	1.187126	1.777639
C	3.654468	2.055685	2.364223
C	4.142838	3.144376	1.654984
C	3.734867	3.347292	0.346405
C	2.848657	2.464582	-0.252327
C	1.940426	-0.814508	-0.485742
C	3.211691	-0.933966	-1.039040
C	3.723279	-2.184011	-1.345660
C	2.969196	-3.325461	-1.118759
C	1.699984	-3.206449	-0.572340
C	1.189248	-1.961294	-0.247254
H	-2.140959	-2.327820	-0.715570
H	-3.743759	-3.201800	-2.379466
H	-4.813707	-1.665428	-3.995154
H	-4.290756	0.750946	-3.919840
H	-2.741610	1.627574	-2.224535
H	-0.119121	-0.303639	1.908353
H	-1.034321	-0.163924	4.176573
H	-3.395978	0.483188	4.537833
H	-4.823956	1.014366	2.585212
H	-3.906181	0.909625	0.315158
H	2.356839	0.346260	2.333533
H	3.968792	1.890384	3.386181
H	4.839418	3.828880	2.119987
H	4.114471	4.188328	-0.218426
H	2.563117	2.615968	-1.286787
H	3.805341	-0.048550	-1.224687
H	4.714866	-2.262860	-1.771368
H	3.368943	-4.300448	-1.363167
H	1.104798	-4.090752	-0.386387
H	0.205075	-1.881278	0.192139

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.800726
Se2	N17	1.840361
Se2	N3	1.838372
Se2	F16	1.800555
N3	C10	1.417405
N3	C4	1.423355
C4	C5	1.389034
C4	C9	1.389975
C5	C6	1.384563
C5	H30	1.081683
C6	H31	1.081881
C6	C7	1.388001
C7	C8	1.385787
C7	H32	1.081707
C8	C9	1.386871
C8	H33	1.081948
C9	H34	1.083774
C10	C15	1.392035
C10	C11	1.392465
C11	H35	1.080622
C11	C12	1.384314
C12	H36	1.081985
C12	C13	1.386993
C13	H37	1.081659
C13	C14	1.386088
C14	H38	1.082071
C14	C15	1.385414
C15	H39	1.081715
N17	C18	1.421818
N17	C24	1.416849
C18	C19	1.389881
C18	C23	1.390215
C19	H40	1.081925
C19	C20	1.384463
C20	H41	1.081907
C20	C21	1.388083
C21	H42	1.081664
C21	C22	1.385639
C22	C23	1.386732
C22	H43	1.081885
C23	H44	1.083770
C24	C25	1.391590
C24	C29	1.391497
C25	C26	1.385045
C25	H45	1.082057
C26	H46	1.081984
C26	C27	1.386735
C27	H47	1.081727
C27	C28	1.386952
C28	C29	1.384537
C28	H48	1.082043
C29	H49	1.080771

Total SCF energy

	Value	Units
Total Energy	-3633.56002314	Eh
Nuclear Repulsion	3535.64916058	Eh
Electronic Energy	-7169.20918372	Eh
One Electron Energy	-12062.73853458	Eh
Two Electron Energy	4893.52935086	Eh
Potential Energy	-7256.12777647	Eh
Kinetic Energy	3622.56775333	Eh
Virial Ratio	2.00303439

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37352	-0.36131	0.01220
y	-18.45410	18.27316	-0.18095
z	14.92976	-14.85346	0.07630
μ [Debye]			0.50012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3633.56002314	Eh
Dispersion correction	-0.04299443	Eh
Final Single Point Energy	-3633.51727519	Eh
Nuclear Repulsion	3535.64916058	Eh
Zero point vibrational energy	0.39241982	Eh


Total enthalpy	-3633.0993759	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0389163	Eh
Rotational entropy	0.01705869	Eh
Translational entropy	0.02101207	Eh
Final entropy	0.07698706	Eh
Final Gibbs free energy	-3633.17636295	Eh

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