EFEI_A_5-5_nN

Title:	EFEI_A_5-5_nN
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/120462
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C24H27NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

54
EFEI_A_5-5_nN
C	1.592593	-2.117930	2.657987
H	1.784444	-1.694844	3.656888
H	0.503753	-2.209899	2.533021
C	1.127323	0.201203	1.663800
C	1.444379	1.673576	0.936779
C	1.516045	1.938366	-0.455509
C	1.282260	2.898479	1.656562
C	1.456294	3.232064	-1.038419
H	1.589786	1.103106	-1.159686
C	1.212120	4.209618	1.082162
H	1.185751	2.860017	2.747566
C	1.311147	4.482360	-0.322300
H	1.504856	3.241200	-2.126652
H	1.088645	5.040540	1.783761
O	2.038273	-1.027712	1.670892
C	-0.214312	-0.220530	1.093643
C	-0.288809	-1.114587	0.020368
C	-1.411629	0.313554	1.597140
C	-1.516508	-1.470948	-0.549049
H	0.632989	-1.553648	-0.366227
C	-2.641044	-0.030706	1.043650
H	-1.377648	1.016566	2.434421
C	-2.705010	-0.925753	-0.039184
H	-1.533060	-2.173279	-1.382530
H	-3.573816	0.379991	1.436758
C	1.857402	5.622457	-2.408388
H	1.083300	5.259388	-3.114584
H	2.196812	6.602243	-2.773982
H	2.716988	4.937532	-2.473110
C	0.891813	7.283734	-0.885588
H	1.779036	7.912040	-1.030896
H	0.136433	7.468811	-1.661801
H	0.462533	7.443186	0.112431
C	-4.071365	-2.097164	-1.607492
H	-3.681831	-3.100664	-1.360405
H	-5.144532	-2.172813	-1.827849
H	-3.544042	-1.722429	-2.502588
N	1.376951	5.756446	-1.035301
H	0.998389	0.486561	2.720271
C	2.086847	-3.689827	2.803568
C	1.359097	-4.799109	2.280520
C	3.050103	-4.129895	3.756426
C	1.550256	-6.159256	2.680869
H	0.570167	-4.616407	1.542750
C	3.238603	-5.491994	4.154891
H	3.681240	-3.388158	4.257768
C	2.491731	-6.600068	3.658805
H	0.899256	-6.896054	2.197322
H	4.010270	-5.666911	4.912689
C	2.676174	-8.189018	4.170200
H	1.828075	-8.450488	4.819036
H	2.687364	-8.845796	3.289868
H	3.618722	-8.271603	4.726617
O	-3.945314	-1.205570	-0.516742

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H2	1.101640
C1	C40	1.654189
C1	O15	1.536738
C1	H3	1.099840
C4	C16	1.517538
C4	H39	1.101900
C4	C5	1.672413
C4	O15	1.529743
C5	C7	1.429950
C5	C6	1.419054
C6	C8	1.420214
C6	H9	1.094971
C7	H11	1.095939
C7	C10	1.433158
C8	H13	1.089354
C8	C12	1.448149
C10	H14	1.094495
C10	C12	1.434123
C12	N38	1.461505
C16	C18	1.404394
C16	C17	1.398859
C17	H20	1.091761
C17	C19	1.399455
C18	H22	1.093810
C18	C21	1.391520
C19	H24	1.090061
C19	C23	1.403473
C21	H25	1.092369
C21	C23	1.406318
C23	O54	1.358202
C26	N38	1.460874
C26	H28	1.099472
C26	H29	1.100999
C26	H27	1.108948
C30	H33	1.098066
C30	H32	1.098799
C30	N38	1.609466
C30	H31	1.096835
C34	O54	1.414413
C34	H37	1.104397
C34	H36	1.098165
C34	H35	1.104446
C40	C42	1.424591
C40	C41	1.426081
C41	C43	1.430672
C41	H44	1.095489
C42	C45	1.431650
C42	H46	1.095377
C43	C47	1.427252
C43	H48	1.095669
C45	H49	1.095593
C45	C47	1.425394
C47	C50	1.679377
C50	H53	1.097642
C50	H51	1.099376
C50	H52	1.098393

Solvation input


Parameters:
Epsilon	3.9000
Refrac	1.4910
Epsilon function type	CPCM
Radii (Å):
C	2.0400
H	1.3200
O	1.8240
N	1.8600

Total SCF energy

	Value	Units
Total Energy	-1135.94202342815720	Eh
Nuclear Repulsion	2253.25324851439109	Eh
Electronic Energy	-3387.66046499636104	Eh
One Electron Energy	-6017.31026340129847	Eh
Two Electron Energy	2629.64979840493743	Eh
Potential Energy	-2257.25203319310094	Eh
Kinetic Energy	1122.83061176206502	Eh
Virial Ratio	2.01032284794122

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.159058998	-0.917209877	-0.758150879
y	3.560881053	-3.016986366	0.543894687
z	-5.269629129	4.792826387	-0.476802742
μ [Debye]			2.663381091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1135.94202343	Eh
Dispersion correction	-0.10659324	Eh
Final Single Point Energy	-1134.43430719	Eh
Nuclear Repulsion	2253.25324851	Eh
Zero point vibrational energy	0.44590122	Eh


Total enthalpy	-1133.96091571	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04266002	Eh
Rotational entropy	0.01753684	Eh
Translational entropy	0.02069122	Eh
Final entropy	0.08088808	Eh
Final Gibbs free energy	-1134.04180379	Eh

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