Se_40_R_1_40_R_1_40_hess_orca

Title:	Se_40_R_1_40_R_1_40_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488179
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16P2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

37
Se_40_R_1_40_R_1_40_hess_orca
C	3.357971	1.289363	-0.262152
P	1.653644	1.699291	-0.021949
Se	0.998858	-0.351112	1.240886
P	-0.996826	-0.505602	0.630116
C	-1.754627	-2.056255	0.560124
C	-3.156109	-2.134913	0.736775
C	-3.757689	-3.372499	0.749114
C	-2.986860	-4.523464	0.589363
C	-1.603275	-4.449433	0.420673
C	-0.976894	-3.225232	0.412008
C	-1.921271	0.894146	0.199597
C	-2.876735	0.794470	-0.835638
C	-3.572751	1.922329	-1.211149
C	-3.338825	3.133920	-0.563327
C	-2.398421	3.234042	0.461387
C	-1.675971	2.125416	0.841477
C	4.362279	1.616164	0.665734
C	5.683481	1.365867	0.360938
C	6.014785	0.783277	-0.860567
C	5.029702	0.452671	-1.785696
C	3.704816	0.705523	-1.494449
H	1.776664	2.418697	1.190500
H	-3.751101	-1.245240	0.895758
H	-4.825613	-3.450752	0.897713
H	-3.469452	-5.491966	0.601065
H	-1.023501	-5.352763	0.293368
H	0.094404	-3.169444	0.268448
H	-3.044339	-0.140458	-1.354702
H	-4.295056	1.865917	-2.013617
H	-3.897387	4.011891	-0.860284
H	-2.243944	4.178235	0.964499
H	-0.974785	2.195949	1.663658
H	4.107488	2.077797	1.611384
H	6.460635	1.626939	1.065574
H	7.053460	0.592556	-1.095534
H	5.302571	0.013026	-2.734766
H	2.940676	0.471848	-2.226328

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	C17	1.405847
C1	P2	1.769313
C1	C21	1.407028
P2	H22	1.415172
Se3	P4	2.092764
P4	C5	1.727335
P4	C11	1.731831
C5	C6	1.414760
C5	C10	1.411848
C6	H23	1.082039
C6	C7	1.376107
C7	H24	1.081049
C7	C8	1.394424
C8	H25	1.082141
C8	C9	1.395795
C9	H26	1.080902
C9	C10	1.375171
C10	H27	1.082313
C11	C12	1.412288
C11	C16	1.410038
C12	C13	1.377502
C12	H28	1.082409
C13	C14	1.393681
C13	H29	1.081139
C14	H30	1.082131
C14	C15	1.394426
C15	H31	1.080965
C15	C16	1.376755
C16	H32	1.082875
C17	C18	1.378813
C17	H33	1.082718
C18	C19	1.393287
C18	H34	1.081036
C19	H35	1.081864
C19	C20	1.391241
C20	H36	1.080962
C20	C21	1.379885
C21	H37	1.083587

Total SCF energy

	Value	Units
Total Energy	-3775.76405350	Eh
Nuclear Repulsion	2265.84313722	Eh
Electronic Energy	-6041.60719071	Eh
One Electron Energy	-9686.23304233	Eh
Two Electron Energy	3644.62585162	Eh
Potential Energy	-7543.23294005	Eh
Kinetic Energy	3767.46888656	Eh
Virial Ratio	2.00220179

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-11.27067	9.28265	-1.98802
y	3.16943	-3.55746	-0.38803
z	-14.90708	14.47267	-0.43441
μ [Debye]			5.26558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3775.7640535	Eh
Dispersion correction	-0.02988389	Eh
Final Single Point Energy	-3775.7462419	Eh
Nuclear Repulsion	2265.84313722	Eh
Zero point vibrational energy	0.29463405	Eh


Total enthalpy	-3775.43099706	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03053906	Eh
Rotational entropy	0.01684186	Eh
Translational entropy	0.02073652	Eh
Final entropy	0.06811744	Eh
Final Gibbs free energy	-3775.4991145	Eh

Report data

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