C_26_R_1_26_R_1_26_hess_orca

Title:	C_26_R_1_26_R_1_26_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487003
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20N2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

47
C_26_R_1_26_R_1_26_hess_orca
N	-1.229652	-0.066582	-0.220522
C	-2.154423	0.273789	0.844094
C	-3.238924	-0.562679	1.067843
C	-4.093968	-0.238028	2.106881
C	-3.858778	0.890111	2.885682
C	-2.767992	1.712068	2.632864
C	-1.897607	1.409593	1.599562
C	-1.697989	-0.477931	-1.528765
C	-1.055817	-1.536638	-2.157307
C	-1.492613	-1.904224	-3.418245
C	-2.544040	-1.220830	-4.016289
C	-3.171570	-0.167830	-3.359492
C	-2.754042	0.219507	-2.097894
C	-0.006217	-0.001656	0.000241
N	1.216062	0.063385	0.221896
C	1.925175	-1.117450	0.680905
C	1.334445	-1.915080	1.651091
C	2.008241	-3.057714	2.048306
C	3.235374	-3.375295	1.479180
C	3.803845	-2.553276	0.512572
C	3.151759	-1.404108	0.099586
C	1.912180	1.320082	0.010200
C	1.638620	2.045152	-1.140947
C	2.289765	3.254663	-1.315214
C	3.183013	3.708510	-0.353312
C	3.439464	2.957059	0.788199
C	2.803863	1.743275	0.985054
H	-3.411425	-1.442365	0.461440
H	-4.947549	-0.869908	2.308933
H	-4.539378	1.135737	3.689347
H	-2.605285	2.599674	3.227851
H	-1.074350	2.075662	1.366257
H	-0.269651	-2.099796	-1.666387
H	-1.025416	-2.736506	-3.925479
H	-2.885537	-1.517740	-4.998457
H	-3.991124	0.355766	-3.831435
H	-3.233502	1.042516	-1.584278
H	0.399136	-1.637963	2.124471
H	1.584052	-3.689629	2.815844
H	3.759022	-4.265677	1.799238
H	4.760837	-2.805997	0.077846
H	3.585928	-0.762433	-0.655889
H	0.976686	1.663727	-1.910254
H	2.112704	3.833643	-2.210609
H	3.692525	4.651215	-0.498500
H	4.138589	3.316576	1.530239
H	2.995464	1.155827	1.873551

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	C14	1.244887
N1	C2	1.450676
N1	C8	1.449154
C2	C7	1.388070
C2	C3	1.387762
C3	H28	1.082279
C3	C4	1.384232
C4	H29	1.081063
C4	C5	1.390878
C5	C6	1.389008
C5	H30	1.081400
C6	H31	1.080892
C6	C7	1.384476
C7	H32	1.084358
C8	C9	1.388636
C8	C13	1.387651
C9	H33	1.084530
C9	C10	1.384151
C10	H34	1.080857
C10	C11	1.389310
C11	C12	1.390678
C11	H35	1.081402
C12	C13	1.384193
C12	H36	1.080996
C13	H37	1.082140
C14	N15	1.243916
N15	C22	1.452130
N15	C16	1.451861
C16	C21	1.387304
C16	C17	1.387961
C17	H38	1.084290
C17	C18	1.384700
C18	C19	1.389467
C18	H39	1.080910
C19	H40	1.081399
C19	C20	1.390398
C20	H41	1.081059
C20	C21	1.384327
C21	H42	1.082124
C22	C27	1.387275
C22	C23	1.387696
C23	H43	1.084193
C23	C24	1.384657
C24	C25	1.388929
C24	H44	1.080880
C25	C26	1.390501
C25	H45	1.081376
C26	H46	1.081042
C26	C27	1.384201
C27	H47	1.082235

Total SCF energy

	Value	Units
Total Energy	-1071.17443044	Eh
Nuclear Repulsion	2255.83966914	Eh
Electronic Energy	-3327.01409958	Eh
One Electron Energy	-5885.63801963	Eh
Two Electron Energy	2558.62392005	Eh
Potential Energy	-2134.15752996	Eh
Kinetic Energy	1062.98309952	Eh
Virial Ratio	2.00770598

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.03471	-0.07825	-0.04354
y	0.00376	-0.01035	-0.00659
z	-0.00967	-0.00111	-0.01079
μ [Debye]			0.11523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.17443044	Eh
Dispersion correction	-0.03807926	Eh
Final Single Point Energy	-1071.14591248	Eh
Nuclear Repulsion	2255.83966914	Eh
Zero point vibrational energy	0.39245838	Eh


Total enthalpy	-1070.73112471	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03306602	Eh
Rotational entropy	0.01689759	Eh
Translational entropy	0.0206392	Eh
Final entropy	0.07060281	Eh
Final Gibbs free energy	-1070.80172752	Eh

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