Se_26_P_1_26_F_1_P_1_26_F_1_hess_orca

Title:	Se_26_P_1_26_F_1_P_1_26_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487978
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20FN2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
Se_26_P_1_26_F_1_P_1_26_F_1_hess_orca
F	1.127338	-0.473492	2.663886
Se	0.596338	0.732812	1.518116
N	1.507073	0.359146	0.080014
C	1.377088	-0.836173	-0.696298
C	1.486615	-2.090615	-0.113361
C	1.349091	-3.217278	-0.911252
C	1.126442	-3.089543	-2.273319
C	1.044007	-1.827876	-2.847606
C	1.163294	-0.696509	-2.061608
C	2.511352	1.329446	-0.257143
C	3.848785	0.959282	-0.204568
C	4.817123	1.889897	-0.537699
C	4.453229	3.180612	-0.901763
C	3.116386	3.541486	-0.948597
C	2.136095	2.609815	-0.638100
N	-0.987083	0.038535	1.153684
C	-1.922270	0.012997	2.244279
C	-2.894175	1.003463	2.330825
C	-3.831007	0.950960	3.347986
C	-3.791413	-0.079310	4.278074
C	-2.818478	-1.062753	4.187217
C	-1.879699	-1.024195	3.167312
C	-1.471377	-0.097424	-0.186451
C	-1.618679	1.013093	-1.006668
C	-2.122810	0.854496	-2.288757
C	-2.494161	-0.404211	-2.736365
C	-2.358902	-1.507177	-1.903992
C	-1.841281	-1.359528	-0.628744
H	1.693837	-2.202600	0.941532
H	1.435765	-4.198402	-0.464853
H	1.029316	-3.972262	-2.890414
H	0.876904	-1.722953	-3.910671
H	1.083222	0.288169	-2.501715
H	4.123903	-0.045915	0.086950
H	5.860876	1.610028	-0.504061
H	5.215864	3.904382	-1.153852
H	2.831601	4.542313	-1.241983
H	1.088625	2.874105	-0.722776
H	-2.933941	1.797880	1.596309
H	-4.593615	1.714358	3.415644
H	-4.525136	-0.118446	5.071423
H	-2.793139	-1.870346	4.905589
H	-1.137298	-1.804863	3.078534
H	-1.367925	2.003897	-0.645058
H	-2.243536	1.717968	-2.928565
H	-2.898329	-0.524375	-3.732232
H	-2.652349	-2.488233	-2.251096
H	-1.723670	-2.214961	0.022092

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.746402
Se2	N16	1.766933
Se2	N3	1.742757
N3	C10	1.436570
N3	C4	1.431204
C4	C5	1.387601
C4	C9	1.388987
C5	H29	1.080870
C5	C6	1.387412
C6	C7	1.386043
C6	H30	1.081383
C7	C8	1.388670
C7	H31	1.081403
C8	H32	1.081221
C8	C9	1.382756
C9	H33	1.081525
C10	C15	1.387548
C10	C11	1.388709
C11	C12	1.383726
C11	H34	1.082171
C12	H35	1.081147
C12	C13	1.389571
C13	C14	1.385486
C13	H36	1.081205
C14	C15	1.387584
C14	H37	1.081126
C15	H38	1.083611
N16	C17	1.436880
N16	C23	1.431428
C17	C18	1.390364
C17	C22	1.389089
C18	H39	1.082679
C18	C19	1.383845
C19	C20	1.388556
C19	H40	1.081168
C20	H41	1.081334
C20	C21	1.386369
C21	H42	1.081160
C21	C22	1.386722
C22	H43	1.080964
C23	C28	1.387573
C23	C24	1.388417
C24	H44	1.084127
C24	C25	1.386742
C25	H45	1.081440
C25	C26	1.386578
C26	C27	1.388407
C26	H46	1.081454
C27	C28	1.384193
C27	H47	1.081232
C28	H48	1.081289

Total SCF energy

	Value	Units
Total Energy	-3533.66181644	Eh
Nuclear Repulsion	3290.36619653	Eh
Electronic Energy	-6824.02801296	Eh
One Electron Energy	-11402.84838000	Eh
Two Electron Energy	4578.82036703	Eh
Potential Energy	-7056.90143180	Eh
Kinetic Energy	3523.23961536	Eh
Virial Ratio	2.00295813

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86670	9.78160	-0.08511
y	-8.71025	9.09597	0.38572
z	-24.54036	24.00475	-0.53561
μ [Debye]			1.69158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3533.66181644	Eh
Dispersion correction	-0.04363999	Eh
Final Single Point Energy	-3533.62936018	Eh
Nuclear Repulsion	3290.36619653	Eh
Zero point vibrational energy	0.39046075	Eh


Total enthalpy	-3533.21452781	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03701409	Eh
Rotational entropy	0.01694806	Eh
Translational entropy	0.02095144	Eh
Final entropy	0.07491359	Eh
Final Gibbs free energy	-3533.2894414	Eh

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