TS-IVav_T1_irc

Title:	TS-IVav_T1_irc
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480241
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C15H14N2O
Calculation type:	Single point
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

32
TS-IVav_T1_irc
O	1.231606	0.755033	2.062876
C	1.463788	0.064755	1.064718
N	2.749039	0.186730	0.467209
C	3.691324	1.086456	0.858565
C	4.785810	0.884811	0.062393
C	4.410799	-0.176248	-0.792166
N	3.184464	-0.592084	-0.542926
C	0.495123	-0.829582	0.524306
C	0.529727	-1.693062	-0.693455
C	-0.894292	-2.281594	-0.836138
C	-0.800604	-0.980373	1.190836
C	-1.743907	-1.635988	0.255245
C	-2.169844	-0.209551	0.033072
C	-1.633276	0.612389	-0.997498
C	-2.064350	1.918343	-1.145950
C	-3.047398	2.446264	-0.314150
C	-3.625994	1.633316	0.673373
C	-3.204392	0.339530	0.847482
H	3.493418	1.777778	1.658679
H	5.719734	1.419020	0.087790
H	4.988451	-0.648485	-1.571900
H	0.862934	-1.130891	-1.566698
H	1.276671	-2.480573	-0.561452
H	-0.873482	-3.357700	-0.672870
H	-1.307298	-2.105835	-1.829202
H	-1.000050	-0.700079	2.211509
H	-2.530216	-2.253772	0.677608
H	-0.902037	0.214672	-1.687919
H	-1.639648	2.528627	-1.933308
H	-3.379418	3.468009	-0.440934
H	-4.416808	2.027288	1.299457
H	-3.649872	-0.287203	1.611450

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.235602
C2	N3	1.422591
C2	C8	1.424849
N3	C4	1.360356
N3	N7	1.347783
C4	H19	1.075767
C4	C5	1.368375
C5	C6	1.413064
C5	H20	1.076215
C6	H21	1.079201
C6	N7	1.318688
C8	C11	1.464892
C8	C9	1.493230
C9	H23	1.093400
C9	H22	1.090695
C9	C10	1.547436
C10	H24	1.088620
C10	C12	1.526358
C10	H25	1.089790
C11	C12	1.481547
C11	H26	1.077087
C12	H27	1.085509
C12	C13	1.505160
C13	C18	1.426549
C13	C14	1.423223
C14	C15	1.383249
C14	H28	1.081467
C15	H29	1.082936
C15	C16	1.391753
C16	H30	1.081792
C16	C17	1.403873
C17	C18	1.371840
C17	H31	1.082858
C18	H32	1.083925

Solvation input


CPCM Dielectric	-0.02119211828201Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-764.65309552396798	Eh
Nuclear Repulsion	1247.84555054002021	Eh
Electronic Energy	-2012.47746013523579	Eh
One Electron Energy	-3513.51784056014094	Eh
Two Electron Energy	1501.04038042490515	Eh
Potential Energy	-1525.43097772384635	Eh
Kinetic Energy	760.77788219987849	Eh
Virial Ratio	2.00509375129687

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-6.064831877	4.987045820	-1.077786057
y	-2.476505607	2.020712856	-0.455792751
z	-4.617205176	3.773660996	-0.843544179
μ [Debye]			3.666658456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-764.65309552	Eh
Dispersion correction	-0.0017931	Eh
Final Single Point Energy	-764.65488862	Eh
CPCM Dielectric	-0.02119212	Eh
Nuclear Repulsion	1247.84555054	Eh
Zero point vibrational energy	0.2598505	Eh


Total enthalpy	-764.38069396	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01790837	Eh
Rotational entropy	0.0156966	Eh
Translational entropy	0.02010102	Eh
Final entropy	0.05370598	Eh
Final Gibbs free energy	-764.43439994	Eh

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