TS-4b_S0_Opt

Title:	TS-4b_S0_Opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479904
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C25H25NO4
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

55
TS-4b_S0_Opt
C	1.482180	4.915232	0.539524
C	0.463916	3.827932	0.364969
C	-0.836933	4.092950	-0.048061
C	-1.720658	3.041731	-0.193759
C	-1.297686	1.741714	0.058313
C	-2.203326	0.592590	-0.031734
C	-1.914012	0.029479	-2.184390
C	-1.298509	-1.205580	-2.095426
C	-0.049980	-1.408741	-1.521870
C	1.080367	-0.423492	-1.623033
C	1.734123	-0.181562	-0.263321
C	2.812167	0.902243	-0.367462
O	3.524046	0.968352	0.754057
C	4.513824	1.995792	0.810425
O	3.024388	1.567670	-1.344639
C	2.455055	-1.439235	0.239262
O	3.333341	-1.868393	-0.665025
C	4.113175	-3.009250	-0.295876
O	2.282264	-1.973110	1.302124
C	0.587543	0.186649	0.715485
C	-0.466045	-0.894347	0.643553
C	-1.818568	-0.602296	0.571441
C	-2.825801	-1.669400	0.771180
C	-4.120046	-1.352355	1.188416
C	-5.076255	-2.338476	1.366377
C	-4.759974	-3.668697	1.128200
C	-3.477931	-4.000537	0.717326
C	-2.521397	-3.012023	0.541514
C	0.032109	1.567808	0.445203
N	0.869953	2.583401	0.611107
H	1.037895	5.903520	0.426012
H	2.274272	4.802469	-0.204360
H	1.944600	4.845500	1.525266
H	-1.148323	5.111488	-0.243434
H	-2.746209	3.223735	-0.497391
H	-3.256458	0.826124	-0.129012
H	-1.330060	0.933068	-2.299099
H	-2.924786	0.085024	-2.571241
H	-1.934810	-2.080985	-2.189610
H	0.261870	-2.444387	-1.405968
H	0.735147	0.537330	-2.003742
H	1.824658	-0.792766	-2.329912
H	4.979806	1.904146	1.787419
H	4.038787	2.970991	0.704635
H	5.251618	1.858656	0.020413
H	3.465039	-3.861969	-0.096907
H	4.706542	-2.788308	0.590783
H	4.758516	-3.211617	-1.145785
H	1.012969	0.194292	1.722939
H	-0.170900	-1.828272	1.103508
H	-4.374497	-0.320502	1.400476
H	-6.071662	-2.067033	1.697673
H	-5.506930	-4.441080	1.267494
H	-3.219734	-5.035445	0.525651
H	-1.528680	-3.290027	0.210312

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	H33	1.091046
C1	H32	1.092469
C1	H31	1.089489
C1	C2	1.499851
C2	N30	1.332031
C2	C3	1.390337
C3	C4	1.381036
C3	H34	1.082845
C4	H35	1.084930
C4	C5	1.390140
C5	C29	1.395809
C5	C6	1.465871
C6	H36	1.083092
C6	C22	1.392699
C7	C8	1.382798
C7	H38	1.083699
C7	H37	1.081957
C8	H39	1.086316
C8	C9	1.388908
C9	H40	1.087771
C9	C10	1.502875
C10	H41	1.089631
C10	C11	1.527987
C10	H42	1.090876
C11	C16	1.534299
C11	C20	1.551865
C11	C12	1.532207
C12	O15	1.201127
C12	O13	1.330018
O13	C14	1.427750
C14	H44	1.089892
C14	H43	1.086304
C14	H45	1.089617
C16	O19	1.201896
C16	O17	1.331652
O17	C18	1.430373
C18	H48	1.086169
C18	H47	1.089525
C18	H46	1.089403
C20	C29	1.512997
C20	H49	1.093622
C20	C21	1.511216
C21	C22	1.385573
C21	H50	1.082074
C22	C23	1.480920
C23	C24	1.396307
C23	C28	1.395724
C24	C25	1.385078
C24	H51	1.083714
C25	C26	1.387894
C25	H52	1.083639
C26	H53	1.083477
C26	C27	1.386568
C27	C28	1.386733
C27	H54	1.083716
C28	H55	1.082806
C29	N30	1.327003

Solvation input


CPCM Dielectric	-0.01326189166379Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM
Radii (Å):
C	2.0400
O	1.8240
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1323.41229577523382	Eh
Nuclear Repulsion	3046.86572055637316	Eh
Electronic Energy	-4370.26478029360078	Eh
One Electron Energy	-7860.91577565790794	Eh
Two Electron Energy	3490.65099536430716	Eh
Potential Energy	-2641.03035946205273	Eh
Kinetic Energy	1317.61806368681914	Eh
Virial Ratio	2.00439750504953

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.543123620	-0.739402916	-0.196279296
y	1.633280414	-1.509361425	0.123918990
z	-3.459005302	3.359875058	-0.099130243
μ [Debye]			0.641562520

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

All Homo/Lumo range:

Final results


Total Energy	-1323.41229578	Eh
Dispersion correction	-0.03556434	Eh
Final Single Point Energy	-1323.44979179	Eh
CPCM Dielectric	-0.01326189	Eh
Nuclear Repulsion	3046.86572056	Eh
Zero point vibrational energy	0.45173147	Eh
<S^2>	-0	(expected value: 0)


Total enthalpy	-1322.97076646	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04127072	Eh
Rotational entropy	0.01704856	Eh
Translational entropy	0.02084687	Eh
Final entropy	0.07916616	Eh
Final Gibbs free energy	-1323.04993262	Eh

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