A18

Title:	A18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484512
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H18N
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
A18
C	-0.082320	-2.534004	0.040141
C	1.185520	-2.305943	-0.607367
C	1.809961	-1.117704	-0.479680
C	1.252398	-0.031185	0.287858
C	-0.021553	-0.277268	0.918934
C	-0.658698	-1.460164	0.810110
H	1.642048	-3.089057	-1.193925
H	2.767442	-0.962701	-0.967425
H	-0.478431	0.528842	1.482188
H	-1.612902	-1.597092	1.296422
C	2.232558	0.953285	0.978689
H	1.900466	1.300355	1.948157
H	3.276547	0.674560	0.922569
H	2.125282	1.416303	-1.138232
C	0.448203	2.439271	-0.181802
C	-0.478423	2.461544	-1.223820
C	0.330786	3.356633	0.856583
C	-1.515968	3.379834	-1.219196
H	-0.384527	1.753372	-2.041483
C	-0.709808	4.279358	0.860631
H	1.061656	3.372537	1.657419
C	-1.635117	4.289497	-0.172836
H	-2.231169	3.391715	-2.033592
H	-0.789438	4.996134	1.669759
H	-2.444101	5.010781	-0.170260
C	1.552987	1.437068	-0.217120
N	-0.702734	-3.695998	-0.073848
C	-1.989134	-3.934296	0.593709
C	-0.124814	-4.786871	-0.869471
H	-2.306345	-4.952014	0.387020
H	-1.889461	-3.814651	1.673654
H	-2.750948	-3.249276	0.217510
H	-0.802023	-5.635219	-0.842834
H	0.003646	-4.478669	-1.908299
H	0.836921	-5.096581	-0.456866

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.441769
C1	N27	1.322171
C1	C6	1.441595
C2	C3	1.348385
C2	H7	1.079692
C3	C4	1.442399
C3	H8	1.085675
C4	C26	1.581494
C4	C11	1.551497
C4	C5	1.442832
C5	H9	1.084346
C5	C6	1.347976
C6	H10	1.079701
C11	H13	1.082012
C11	H12	1.081948
C11	C26	1.458020
H14	C26	1.084620
C15	C26	1.492048
C15	C17	1.390533
C15	C16	1.394609
C16	H19	1.085770
C16	C18	1.385560
C17	H21	1.084326
C17	C20	1.390782
C18	C22	1.391601
C18	H23	1.083925
C20	C22	1.387211
C20	H24	1.083880
C22	H25	1.083841
N27	C29	1.468677
N27	C28	1.468756
C28	H31	1.091114
C28	H32	1.091393
C28	H30	1.085861
C29	H34	1.091171
C29	H35	1.091374
C29	H33	1.085825

Total SCF energy

	Value	Units
Total Energy	-675.51299560743189	Eh
Nuclear Repulsion	1120.80512215130580	Eh
Electronic Energy	-1796.31813310465077	Eh
One Electron Energy	-3118.11542420201840	Eh
Two Electron Energy	1321.79729109736763	Eh
Potential Energy	-1347.60562720253984	Eh
Kinetic Energy	672.09263159510806	Eh
Virial Ratio	2.00508912589059

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.496205211	2.574550018	0.078344807
y	-10.677595505	7.878536418	-2.799059087
z	0.170652214	-0.083771069	0.086881145
μ [Debye]			7.120854248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-675.51299561	Eh
Dispersion correction	-0.07852558	Eh
Final Single Point Energy	-675.5927292	Eh
Nuclear Repulsion	1120.80512215	Eh
Zero point vibrational energy	0.30421979	Eh


Total enthalpy	-675.27222375	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02193397	Eh
Rotational entropy	0.01570781	Eh
Translational entropy	0.0200155	Eh
Final entropy	0.05765728	Eh
Final Gibbs free energy	-675.32988103	Eh

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