/DFT/IPPD_N1 IPPD_N1_C0

Title:	/DFT/IPPD_N1 IPPD_N1_C0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504905
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C15H19N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
/DFT/IPPD_N1 IPPD_N1_C0
N	1.568580	-3.087597	0.340072
N	0.373424	2.386913	0.637337
C	1.924040	-3.621179	-1.043394
C	1.259629	-1.654320	0.433418
C	0.731328	-3.470498	-1.963563
C	2.398555	-5.053378	-0.887542
C	0.686134	1.064459	0.563555
C	-0.055541	-1.240868	0.559174
C	2.291834	-0.733936	0.381059
C	-0.339956	0.104517	0.622213
C	2.012832	0.613865	0.446977
C	1.297537	3.465410	0.559280
C	2.027830	3.678926	-0.603545
C	1.441770	4.325348	1.639288
C	2.914677	4.740685	-0.674608
C	2.314614	5.399292	1.554332
C	3.057555	5.604055	0.402133
H	2.741077	-2.980027	-1.376378
H	0.770665	-3.619101	0.688211
H	-0.112430	-4.074528	-1.621398
H	0.413107	-2.433218	-2.051979
H	1.005214	-3.822951	-2.956364
H	3.253135	-5.133003	-0.213172
H	2.712364	-5.436393	-1.856816
H	1.599330	-5.701843	-0.522032
H	-0.865929	-1.959989	0.605814
H	3.324105	-1.056676	0.300792
H	-1.368830	0.426878	0.718844
H	2.822925	1.328192	0.424550
H	-0.572135	2.619532	0.883370
H	1.887489	3.021126	-1.452358
H	0.871619	4.150655	2.543373
H	3.482087	4.905178	-1.581297
H	2.419113	6.072188	2.395242
H	3.742590	6.439161	0.340015
H	2.339908	-3.306831	0.969700

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C4	1.469165
N1	H19	1.019983
N1	H36	1.019530
N1	C3	1.524808
N2	C7	1.360925
N2	C12	1.422404
N2	H30	1.004353
C3	C6	1.516789
C3	H18	1.090644
C3	C5	1.513928
C4	C8	1.384352
C4	C9	1.383942
C5	H22	1.088527
C5	H21	1.088592
C5	H20	1.092637
C6	H23	1.091523
C6	H24	1.088425
C6	H25	1.092184
C7	C10	1.406339
C7	C11	1.405970
C8	C10	1.376563
C8	H26	1.084453
C9	C11	1.377953
C9	H27	1.084522
C10	H28	1.082514
C11	H29	1.080285
C12	C14	1.388061
C12	C13	1.389633
C13	H31	1.082996
C13	C15	1.385236
C14	H32	1.083033
C14	C16	1.386517
C15	C17	1.387513
C15	H33	1.082172
C16	C17	1.386164
C16	H34	1.082053
C17	H35	1.081912

Total SCF energy

	Value	Units
Total Energy	-692.37579136822785	Eh
Nuclear Repulsion	1120.97669030364909	Eh
Electronic Energy	-1813.35247869357659	Eh
One Electron Energy	-3143.03249366956925	Eh
Two Electron Energy	1329.68001497599266	Eh
Potential Energy	-1381.56518219266604	Eh
Kinetic Energy	689.18939082443819	Eh
Virial Ratio	2.00462340335793

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.466803771	-1.575572495	-0.108768724
y	-20.767737291	16.281502445	-4.486234846
z	-6.174761455	6.045457006	-0.129304449
μ [Debye]			11.411187859

Quadrupole moment

	NUC	ELEC	TOTAL
xx	500.586715147	-564.290013401	-63.703298254
yy	5289.808879458	-5300.029930623	-10.221051164
zz	448.180237075	-516.147666404	-67.967429329
xy	377.189743311	-376.484686852	0.705056458
xz	-63.564778307	60.416224145	-3.148554162
yz	784.163019830	-776.732918293	7.430101537


1/3 trace	-47.29726
Anisotropy	57.475557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-692.37579137	Eh
Dispersion correction	-0.01441318	Eh
Final Single Point Energy	-692.39194879	Eh
Nuclear Repulsion	1120.9766903	Eh
Zero point vibrational energy	0.31677371	Eh


Total enthalpy	-692.05836966	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02286342	Eh
Rotational entropy	0.01583286	Eh
Translational entropy	0.02003434	Eh
Final entropy	0.05873061	Eh
Final Gibbs free energy	-692.11710027	Eh

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