TS-Int-2_dash3_T1_Opt

Title:	TS-Int-2_dash3_T1_Opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479917
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-Int-2_dash3_T1_Opt
C	1.360797	4.602889	1.701042
C	0.416447	3.600725	1.109816
C	-0.787473	3.992326	0.510344
C	-1.616806	3.037984	-0.014142
C	-1.255463	1.670427	0.052412
C	-2.112208	0.657798	-0.384125
C	-1.712575	-0.678543	-2.994409
C	-1.345181	-1.504393	-1.954178
C	0.030639	-1.521620	-1.298889
C	1.056512	-0.470972	-1.710625
C	1.771643	-0.170220	-0.387125
C	2.681745	1.048355	-0.476139
O	3.581036	1.047816	0.503058
C	4.452288	2.177492	0.560889
O	2.610477	1.892790	-1.328749
C	2.627139	-1.372152	0.023830
O	3.573265	-1.606711	-0.883296
C	4.454580	-2.699004	-0.609907
O	2.471472	-2.040155	1.011408
C	0.582285	-0.017403	0.614295
C	-0.380614	-1.131954	0.136845
C	-1.835411	-0.768052	-0.145845
C	-2.910658	-1.582284	0.441552
C	-4.183943	-1.049512	0.683512
C	-5.205709	-1.831384	1.198030
C	-4.991506	-3.172071	1.480167
C	-3.737268	-3.721105	1.243822
C	-2.715265	-2.941444	0.733824
C	0.015361	1.383402	0.614736
N	0.789482	2.320283	1.139949
H	0.838341	5.503734	2.023523
H	2.108024	4.898310	0.958676
H	1.887686	4.168387	2.550124
H	-1.057966	5.040757	0.478833
H	-2.564694	3.312119	-0.464018
H	-3.030966	0.934352	-0.886214
H	-1.105671	0.162158	-3.305998
H	-2.674055	-0.799244	-3.477721
H	-1.896187	-2.435150	-1.855501
H	0.473872	-2.518859	-1.360994
H	0.583783	0.454392	-2.043042
H	1.736040	-0.797443	-2.495828
H	5.103883	2.004068	1.412492
H	3.870891	3.087566	0.704567
H	5.034473	2.255217	-0.356871
H	3.894284	-3.631847	-0.554748
H	4.980466	-2.534343	0.329966
H	5.155177	-2.725541	-1.439575
H	0.940384	-0.223484	1.622074
H	-0.313566	-1.964433	0.831638
H	-4.376278	-0.003367	0.484237
H	-6.176695	-1.385904	1.380819
H	-5.790825	-3.783738	1.880645
H	-3.553269	-4.767439	1.458015
H	-1.752215	-3.403578	0.552799

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

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H32	1.093951
C1	H33	1.089653
C1	C2	1.498559
C1	H31	1.090172
C2	N30	1.334015
C2	C3	1.400765
C3	H34	1.083221
C3	C4	1.368812
C4	C5	1.416054
C4	H35	1.084449
C5	C29	1.419009
C5	C6	1.396422
C6	C22	1.471884
C6	H36	1.082909
C7	H37	1.082681
C7	H38	1.082868
C7	C8	1.378074
C8	C9	1.524002
C8	H39	1.086118
C9	H40	1.093068
C9	C10	1.525058
C9	C21	1.543470
C10	H41	1.090996
C10	H42	1.088524
C10	C11	1.534117
C11	C20	1.562296
C11	C16	1.531469
C11	C12	1.523527
C12	O15	1.202120
C12	O13	1.329493
O13	C14	1.427793
C14	H44	1.089450
C14	H45	1.089616
C14	H43	1.086223
C16	O19	1.202402
C16	O17	1.331559
O17	C18	1.429882
C18	H46	1.089573
C18	H48	1.086227
C18	H47	1.089509
C20	H49	1.089184
C20	C29	1.511178
C20	C21	1.548340
C21	H50	1.086395
C21	C22	1.526032
C22	C23	1.471110
C23	C24	1.401301
C23	C28	1.403894
C24	H51	1.082184
C24	C25	1.385662
C25	C26	1.386696
C25	H52	1.083826
C26	C27	1.389392
C26	H53	1.083250
C27	H54	1.083766
C27	C28	1.382917
C28	H55	1.083422
C29	N30	1.323955

Solvation input


CPCM Dielectric	-0.01383157799597Eh
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	-1323.36696300145650	Eh
Nuclear Repulsion	3048.29631046715667	Eh
Electronic Energy	-4371.64947266359195	Eh
One Electron Energy	-7863.73027142765568	Eh
Two Electron Energy	3492.08079876406373	Eh
Potential Energy	-2640.95739045690516	Eh
Kinetic Energy	1317.59042745544843	Eh
Virial Ratio	2.00438416629754

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.904537862	-0.828383132	0.076154730
y	1.233953386	-1.169814265	0.064139122
z	-2.459608013	2.254868093	-0.204739920
μ [Debye]			0.578680968

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

All Homo/Lumo range:

Final results


Total Energy	-1323.366963	Eh
Dispersion correction	-0.03389943	Eh
Final Single Point Energy	-1323.40183179	Eh
CPCM Dielectric	-0.01383158	Eh
Nuclear Repulsion	3048.29631047	Eh
Zero point vibrational energy	0.44848034	Eh
<S^2>	2.09	(expected value: 2)


Total enthalpy	-1322.92546322	Eh
Electronic entropy	0.00103729	Eh
Vibrational entropy	0.04306589	Eh
Rotational entropy	0.01705945	Eh
Translational entropy	0.02084687	Eh
Final entropy	0.0820095	Eh
Final Gibbs free energy	-1323.00747273	Eh

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