A22

Title:	A22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484517
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H20N
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
A22
C	0.292859	-1.907872	0.108903
C	1.519408	-1.571306	-0.573088
C	2.015221	-0.321547	-0.496112
C	1.354474	0.728604	0.245335
C	0.121449	0.370298	0.909881
C	-0.384868	-0.876166	0.856252
H	2.049061	-2.331364	-1.129162
H	2.946351	-0.082925	-1.000882
H	-0.412129	1.145389	1.448755
H	-1.317285	-1.102043	1.353349
C	2.236163	1.826866	0.890603
H	1.883549	2.172299	1.853458
H	3.303119	1.659410	0.824581
H	2.049937	2.210843	-1.238638
C	0.289859	3.083070	-0.281481
C	-0.670197	2.957254	-1.285100
C	0.116526	4.039314	0.712780
C	-1.793647	3.768344	-1.285897
H	-0.534621	2.217648	-2.068401
C	-1.010310	4.854690	0.711475
H	0.868947	4.168758	1.482866
C	-1.966987	4.718045	-0.283613
H	-2.534459	3.665102	-2.070447
H	-1.133573	5.602616	1.486247
H	-2.843635	5.355412	-0.285534
C	1.490448	2.196316	-0.309481
N	-0.197956	-3.124888	0.046061
C	-1.403514	-3.578276	0.773804
C	0.383661	-4.220521	-0.760075
H	-1.358599	-3.253498	1.813045
H	-2.290939	-3.146057	0.302819
C	-1.365067	-5.096613	0.622083
H	0.612128	-3.866589	-1.765153
H	1.306235	-4.565283	-0.284603
C	-0.699298	-5.295895	-0.739763
H	-0.751812	-5.534621	1.413262
H	-2.360747	-5.534150	0.681896
H	-1.416898	-5.117310	-1.544190
H	-0.281273	-6.292970	-0.872054

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	1.443195
C1	N27	1.313764
C1	C6	1.443004
C2	C3	1.346719
C2	H7	1.080481
C3	H8	1.085696
C3	C4	1.445388
C4	C5	1.445806
C4	C26	1.574957
C4	C11	1.549169
C5	C6	1.346442
C5	H9	1.084369
C6	H10	1.080522
C11	H13	1.082033
C11	H12	1.082012
C11	C26	1.460406
H14	C26	1.084699
C15	C17	1.390324
C15	C26	1.492826
C15	C16	1.394557
C16	H19	1.085798
C16	C18	1.385643
C17	H21	1.084401
C17	C20	1.390899
C18	H23	1.083965
C18	C22	1.391601
C20	H24	1.083909
C20	C22	1.387120
C22	H25	1.083860
N27	C29	1.479373
N27	C28	1.479372
C28	H30	1.089734
C28	C32	1.526383
C28	H31	1.093692
C29	H33	1.089792
C29	H34	1.093653
C29	C35	1.526316
C32	H37	1.089218
C32	C35	1.528917
C32	H36	1.092656
C35	H39	1.089222
C35	H38	1.092678

Total SCF energy

	Value	Units
Total Energy	-753.00623466676745	Eh
Nuclear Repulsion	1328.03517854881011	Eh
Electronic Energy	-2081.04140244794053	Eh
One Electron Energy	-3633.70693622869067	Eh
Two Electron Energy	1552.66553378074991	Eh
Potential Energy	-1502.50311886139093	Eh
Kinetic Energy	749.49688419462348	Eh
Virial Ratio	2.00468227493156

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.179107426	2.606390477	0.427283051
y	-12.739637432	10.570893832	-2.168743600
z	0.463201366	-0.293368831	0.169832535
μ [Debye]			5.635036436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-753.00623467	Eh
Dispersion correction	-0.08897152	Eh
Final Single Point Energy	-753.09528362	Eh
Nuclear Repulsion	1328.03517855	Eh
Zero point vibrational energy	0.3420243	Eh


Total enthalpy	-752.73657768	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02234141	Eh
Rotational entropy	0.01608327	Eh
Translational entropy	0.02017102	Eh
Final entropy	0.0585957	Eh
Final Gibbs free energy	-752.79517338	Eh

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