TS-Int-2_dash2_T1_Opt

Title:	TS-Int-2_dash2_T1_Opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479915
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_dash2_T1_Opt
C	1.317886	4.640375	1.248212
C	0.331767	3.633688	0.740231
C	-0.918559	4.008944	0.238662
C	-1.782571	3.040031	-0.201704
C	-1.405687	1.677549	-0.148916
C	-2.281634	0.647981	-0.501542
H	-1.659195	-3.389574	0.431157
C	-1.152422	-0.895608	-2.708789
C	0.039699	-1.163011	-1.854040
C	1.215663	-0.197377	-1.972313
C	1.764209	-0.113544	-0.543584
C	2.769463	1.022785	-0.370387
O	3.425611	0.898980	0.780940
C	4.361478	1.931207	1.087763
O	2.989082	1.877156	-1.186337
C	2.510951	-1.401988	-0.177011
O	3.535876	-1.599655	-1.004194
C	4.349992	-2.744774	-0.738566
O	2.233395	-2.146081	0.725643
C	0.468291	-0.002945	0.311002
C	-0.451515	-1.059558	-0.353318
C	-1.935948	-0.769808	-0.289148
C	-2.792971	-1.557499	0.601408
C	-3.942463	-1.001229	1.182999
C	-4.773887	-1.753301	1.995775
C	-4.491699	-3.088309	2.248127
C	-3.362565	-3.661238	1.675101
C	-2.527907	-2.911398	0.867497
C	-0.089721	1.404874	0.312710
N	0.713338	2.353621	0.758628
H	0.861455	5.622119	1.371472
H	2.150404	4.735137	0.545772
H	1.729407	4.315658	2.204983
H	-1.198417	5.054968	0.213961
H	-2.767049	3.301522	-0.573822
H	-3.256868	0.906387	-0.897436
H	-3.268493	-1.229394	-2.691525
H	-2.256962	-2.512032	-1.865963
C	-2.300368	-1.515783	-2.294065
H	0.390457	-2.187877	-2.014386
H	0.874905	0.799670	-2.259832
H	1.969865	-0.508820	-2.692420
H	4.799105	1.658299	2.043919
H	3.844553	2.887538	1.164642
H	5.130307	1.992814	0.318080
H	3.753544	-3.654965	-0.789335
H	4.803673	-2.662476	0.248767
H	5.114858	-2.746827	-1.509771
H	0.687392	-0.277131	1.343881
H	-0.245129	-2.002867	0.142837
H	-4.177509	0.041244	1.007392
H	-5.648003	-1.290451	2.439045
H	-5.141962	-3.677809	2.882964
H	-3.130055	-4.703258	1.861535
H	-1.177066	-0.025959	-3.356701

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	H31	1.089653
C1	H33	1.090964
C1	C2	1.497963
C1	H32	1.093384
C2	N30	1.335854
C2	C3	1.398465
C3	C4	1.370851
C3	H34	1.083096
C4	C5	1.414633
C4	H35	1.084457
C5	C29	1.420991
C5	C6	1.397011
C6	C22	1.474699
C6	H36	1.083784
H7	C28	1.083377
C8	C9	1.491058
C8	H55	1.084752
C8	C39	1.369085
C9	H40	1.095031
C9	C10	1.526214
C9	C21	1.582454
C10	H41	1.092193
C10	H42	1.088288
C10	C11	1.532709
C11	C20	1.556262
C11	C16	1.533652
C11	C12	1.527016
C12	O13	1.330944
C12	O15	1.201647
O13	C14	1.426702
C14	H44	1.089812
C14	H43	1.086384
C14	H45	1.089635
C16	O19	1.202288
C16	O17	1.331832
O17	C18	1.429909
C18	H47	1.089691
C18	H48	1.086177
C18	H46	1.089392
C20	H49	1.090881
C20	C21	1.550418
C20	C29	1.514376
C21	C22	1.513808
C21	H50	1.085632
C22	C23	1.465618
C23	C28	1.405028
C23	C24	1.403216
C24	H51	1.082975
C24	C25	1.384732
C25	C26	1.387645
C25	H52	1.083881
C26	C27	1.389802
C26	H53	1.083222
C27	C28	1.382439
C27	H54	1.083801
C29	N30	1.320556
H37	C39	1.085016
H38	C39	1.085204

Solvation input


CPCM Dielectric	-0.01361704200722Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
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	-1323.36808419510407	Eh
Nuclear Repulsion	3052.42407218162680	Eh
Electronic Energy	-4375.77854709696931	Eh
One Electron Energy	-7872.13500724632831	Eh
Two Electron Energy	3496.35646014935901	Eh
Potential Energy	-2640.96357367538485	Eh
Kinetic Energy	1317.59548948028078	Eh
Virial Ratio	2.00438115852772

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.717915913	-0.825247254	-0.107331341
y	0.647786814	-0.489223494	0.158563320
z	-0.607396062	0.488785817	-0.118610244
μ [Debye]			0.572501467

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

All Homo/Lumo range:

Final results


Total Energy	-1323.3680842	Eh
Dispersion correction	-0.03433808	Eh
Final Single Point Energy	-1323.40408381	Eh
CPCM Dielectric	-0.01361704	Eh
Nuclear Repulsion	3052.42407218	Eh
Zero point vibrational energy	0.44921575	Eh
<S^2>	2.104	(expected value: 2)


Total enthalpy	-1322.92744331	Eh
Electronic entropy	0.00103729	Eh
Vibrational entropy	0.04181488	Eh
Rotational entropy	0.01704811	Eh
Translational entropy	0.02084687	Eh
Final entropy	0.08074715	Eh
Final Gibbs free energy	-1323.00819046	Eh

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