EFEI_TSA_5-5_nN

Title:	EFEI_TSA_5-5_nN
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/120466
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C24H27NO2
Calculation type:	Geometry optimization TS
Method:	DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

54
EFEI_TSA_5-5_nN
C	1.483323	-2.249129	2.667530
H	1.495158	-1.870594	3.706138
H	0.425913	-2.370598	2.376831
C	1.100399	0.340453	1.652920
C	1.452306	1.748329	0.928009
C	1.373985	2.019411	-0.467248
C	1.489276	2.982892	1.657583
C	1.339135	3.312199	-1.041920
H	1.300216	1.188423	-1.174052
C	1.439231	4.296252	1.089850
H	1.533107	2.946554	2.751743
C	1.373620	4.569280	-0.319528
H	1.251198	3.320816	-2.127068
H	1.465155	5.130286	1.797762
O	2.091101	-1.205240	1.793160
C	-0.169954	-0.215628	1.098552
C	-0.188296	-0.929675	-0.107867
C	-1.385698	-0.028244	1.777319
C	-1.377884	-1.434060	-0.637006
H	0.753426	-1.125040	-0.623946
C	-2.581519	-0.519449	1.259030
H	-1.395083	0.515239	2.726027
C	-2.589687	-1.224916	0.044344
H	-1.349526	-1.992176	-1.572730
H	-3.527444	-0.373800	1.785229
C	1.680000	5.661093	-2.475685
H	0.789884	5.331400	-3.047184
H	2.005076	6.620324	-2.901522
H	2.486606	4.934997	-2.660124
C	1.096066	7.394030	-0.839835
H	2.004885	7.942517	-1.115109
H	0.256796	7.641481	-1.503384
H	0.828322	7.584774	0.207740
C	-3.866316	-2.395060	-1.599962
H	-3.273782	-3.325647	-1.552845
H	-4.923722	-2.649522	-1.751116
H	-3.513849	-1.791370	-2.454695
N	1.419784	5.828012	-1.045740
H	1.025966	0.555479	2.724045
C	1.961273	-3.845326	2.880076
C	1.224018	-4.942886	2.349733
C	2.897261	-4.301245	3.853757
C	1.378297	-6.306580	2.759107
H	0.455764	-4.748942	1.592907
C	3.050582	-5.665146	4.261128
H	3.536781	-3.571333	4.362144
C	2.291086	-6.762065	3.754321
H	0.723346	-7.032601	2.264453
H	3.805497	-5.851846	5.033183
C	2.433076	-8.354237	4.270977
H	1.857125	-8.476730	5.199567
H	2.033385	-9.014358	3.490158
H	3.492869	-8.573035	4.458256
O	-3.796268	-1.670605	-0.386251

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	O15	1.491181
C1	C40	1.679719
C1	H2	1.105502
C1	H3	1.103348
C4	C16	1.493435
C4	H39	1.095027
C4	C5	1.622174
C5	C7	1.434500
C5	C6	1.423503
C6	C8	1.415190
C6	H9	1.093414
C7	H11	1.095640
C7	C10	1.431691
C8	C12	1.450273
C8	H13	1.088739
C10	C12	1.437079
C10	H14	1.094269
C12	N38	1.453933
C16	C17	1.402015
C16	C18	1.404945
C17	H20	1.091488
C17	C19	1.396249
C18	H22	1.093393
C18	C21	1.392801
C19	H24	1.089898
C19	C23	1.405861
C21	H25	1.092187
C21	C23	1.404711
C23	O54	1.356425
C26	N38	1.462982
C26	H28	1.098697
C26	H29	1.100839
C26	H27	1.107978
C30	H33	1.097945
C30	H32	1.098136
C30	H31	1.096616
C30	N38	1.612328
C34	H35	1.104223
C34	H37	1.104193
C34	H36	1.098046
C34	O54	1.415216
C40	C42	1.425479
C40	C41	1.424586
C41	H44	1.095725
C41	C43	1.432149
C42	C45	1.431672
C42	H46	1.095543
C43	C47	1.425167
C43	H48	1.095787
C45	H49	1.095820
C45	C47	1.427207
C47	C50	1.679913
C50	H53	1.098229
C50	H51	1.099547
C50	H52	1.097812

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	-1136.38893419077294	Eh
Nuclear Repulsion	2177.05902622289659	Eh
Electronic Energy	-3311.33376618891907	Eh
One Electron Energy	-5865.41076381778930	Eh
Two Electron Energy	2554.07699762887023	Eh
Potential Energy	-2254.79250428766090	Eh
Kinetic Energy	1120.49912393921136	Eh
Virial Ratio	2.01231081409572

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.262597122	-0.817613902	-1.080211025
y	3.836315673	-2.090068431	1.746247241
z	-5.745629266	4.667220677	-1.078408589
μ [Debye]			5.895218338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.38893419	Eh
Dispersion correction	-0.10645569	Eh
Final Single Point Energy	-1134.39986623	Eh
Nuclear Repulsion	2177.05902622	Eh
Zero point vibrational energy	0.44413264	Eh


Total enthalpy	-1133.92835635	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04249696	Eh
Rotational entropy	0.01754981	Eh
Translational entropy	0.02069122	Eh
Final entropy	0.08073799	Eh
Final Gibbs free energy	-1134.00909434	Eh

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