Se_26_R_1_26_R_1_26_hess_orca

Title:	Se_26_R_1_26_R_1_26_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487987
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

47
Se_26_R_1_26_R_1_26_hess_orca
N	-1.329875	-0.296232	0.900591
C	-2.212660	0.349448	1.781984
C	-3.586228	0.280705	1.494794
C	-4.485331	0.834995	2.377655
C	-4.037214	1.458379	3.542835
C	-2.677485	1.537261	3.818599
C	-1.757797	0.996579	2.940568
C	-1.462897	-0.159293	-0.483998
C	-1.329963	-1.271589	-1.326859
C	-1.499193	-1.109190	-2.684866
C	-1.787377	0.151099	-3.210377
C	-1.909269	1.253653	-2.373384
C	-1.745022	1.109982	-1.009445
Se	0.076630	-1.125144	1.635274
N	1.393549	-0.676378	0.509031
C	2.308367	-1.685927	0.170177
C	1.913524	-3.025323	0.032149
C	2.871002	-3.992036	-0.206247
C	4.208275	-3.635306	-0.332507
C	4.594454	-2.298963	-0.221800
C	3.658202	-1.321887	0.029196
C	1.425511	0.568674	-0.126193
C	1.614182	0.608493	-1.515031
C	1.681972	1.832869	-2.150988
C	1.554716	3.006971	-1.418791
C	1.355939	2.963388	-0.038125
C	1.286471	1.751008	0.613891
H	-3.935035	-0.243439	0.614849
H	-5.544937	0.765106	2.174762
H	-4.751664	1.889781	4.230524
H	-2.333130	2.046671	4.707631
H	-0.701610	1.131753	3.136367
H	-1.178797	-2.262247	-0.915392
H	-1.444189	-1.967819	-3.339762
H	-1.931576	0.265541	-4.276286
H	-2.134589	2.226874	-2.786472
H	-1.822074	1.967038	-0.353300
H	0.870157	-3.314414	0.051843
H	2.571236	-5.023991	-0.322758
H	4.952113	-4.395893	-0.526709
H	5.637492	-2.028430	-0.309277
H	3.965123	-0.292978	0.163506
H	1.696653	-0.310238	-2.080746
H	1.836693	1.873560	-3.220089
H	1.624140	3.963621	-1.918867
H	1.292897	3.882331	0.528156
H	1.208513	1.720736	1.693884

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	Se14	1.790282
N1	C2	1.404659
N1	C8	1.397689
C2	C3	1.404953
C2	C7	1.402853
C3	H28	1.081987
C3	C4	1.376614
C4	H29	1.081117
C4	C5	1.395371
C5	C6	1.389651
C5	H30	1.081417
C6	C7	1.381702
C6	H31	1.080952
C7	H32	1.082654
C8	C9	1.401887
C8	C13	1.402408
C9	H33	1.083310
C9	C10	1.378113
C10	H34	1.081276
C10	C11	1.395543
C11	H35	1.081690
C11	C12	1.389619
C12	C13	1.381285
C12	H36	1.081004
C13	H37	1.082131
Se14	N15	1.789997
N15	C16	1.403889
N15	C22	1.398101
C16	C17	1.403187
C16	C21	1.405153
C17	C18	1.381351
C17	H38	1.082856
C18	C19	1.389783
C18	H39	1.080910
C19	C20	1.395422
C19	H40	1.081435
C20	H41	1.081096
C20	C21	1.376315
C21	H42	1.082078
C22	C27	1.401774
C22	C23	1.402160
C23	H43	1.082082
C23	C24	1.381352
C24	H44	1.081005
C24	C25	1.389540
C25	H45	1.081700
C25	C26	1.395582
C26	H46	1.081251
C26	C27	1.378338
C27	H47	1.083226

Total SCF energy

	Value	Units
Total Energy	-3433.63584919	Eh
Nuclear Repulsion	3027.21298340	Eh
Electronic Energy	-6460.84883259	Eh
One Electron Energy	-10712.65303273	Eh
Two Electron Energy	4251.80420015	Eh
Potential Energy	-6857.50261651	Eh
Kinetic Energy	3423.86676732	Eh
Virial Ratio	2.00285323

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03793	1.01638	-0.02155
y	15.35035	-14.89207	0.45828
z	-22.30526	21.62533	-0.67993
μ [Debye]			2.08488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3433.63584919	Eh
Dispersion correction	-0.04316271	Eh
Final Single Point Energy	-3433.60690426	Eh
Nuclear Repulsion	3027.2129834	Eh
Zero point vibrational energy	0.38771907	Eh


Total enthalpy	-3433.19635526	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03348853	Eh
Rotational entropy	0.01685383	Eh
Translational entropy	0.02088811	Eh
Final entropy	0.07123047	Eh
Final Gibbs free energy	-3433.26758573	Eh

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