/DFT/CPPD_N1 CPPD_N1_C00

Title:	/DFT/CPPD_N1 CPPD_N1_C00
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504894
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C18H23N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
/DFT/CPPD_N1 CPPD_N1_C00
N	-1.857669	0.686837	-1.448368
N	2.419900	-1.376785	1.539830
C	-3.277393	0.567908	-1.154561
C	-4.037885	1.658923	-1.902083
C	-3.832199	-0.815327	-1.501779
C	-5.537311	1.577511	-1.626634
C	-5.327902	-0.898047	-1.208972
C	-6.095771	0.194055	-1.948239
C	-0.847766	0.166690	-0.717058
C	0.483678	0.298686	-1.171885
C	-1.062037	-0.493211	0.506774
C	1.538872	-0.192936	-0.445714
C	0.002921	-0.987000	1.234103
C	1.288905	-0.837766	0.757008
C	3.449525	-0.398329	1.963180
C	4.771555	-0.668502	1.675878
C	3.048893	0.739623	2.636501
C	5.736283	0.241800	2.084109
C	4.022995	1.635625	3.042475
C	5.361509	1.387711	2.766375
H	-3.412067	0.748335	-0.081695
H	-3.859205	1.538161	-2.977519
H	-3.647197	2.638460	-1.618489
H	-3.288376	-1.590843	-0.957173
H	-3.651836	-0.997866	-2.566245
H	-6.057451	2.343024	-2.203835
H	-5.721066	1.807534	-0.572064
H	-5.494050	-0.793368	-0.131166
H	-5.704822	-1.883980	-1.484466
H	-7.155628	0.149352	-1.693651
H	-6.026625	0.016555	-3.026426
H	-1.616116	1.102243	-2.330740
H	0.674456	0.803771	-2.110314
H	-2.062631	-0.623737	0.890480
H	2.551323	-0.064153	-0.809759
H	-0.188885	-1.491939	2.175210
H	2.885035	-2.113676	1.009659
H	5.058333	-1.568277	1.143015
H	2.000548	0.932390	2.826337
H	6.778107	0.050986	1.865955
H	3.734547	2.533216	3.572304
H	6.115529	2.095556	3.083304
H	2.036647	-1.833887	2.367166

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	C9	1.351026
N1	C3	1.454676
N1	H32	1.004734
N2	C15	1.482137
N2	H43	1.019956
N2	H37	1.020020
N2	C14	1.477329
C3	H21	1.096236
C3	C4	1.525599
C3	C5	1.530264
C4	H23	1.092042
C4	H22	1.096847
C4	C6	1.526689
C5	C7	1.526337
C5	H25	1.094961
C5	H24	1.092595
C6	C8	1.526191
C6	H26	1.090741
C6	H27	1.094895
C7	C8	1.526049
C7	H28	1.095549
C7	H29	1.090885
C8	H30	1.090922
C8	H31	1.094886
C9	C10	1.413164
C9	C11	1.406821
C10	H33	1.082662
C10	C12	1.372024
C11	H34	1.079563
C11	C13	1.380931
C12	H35	1.083592
C12	C14	1.387382
C13	C14	1.379727
C13	H36	1.085097
C15	C16	1.379601
C15	C17	1.381594
C16	H38	1.084334
C16	C18	1.387805
C17	C19	1.384380
C17	H39	1.082693
C18	C20	1.385299
C18	H40	1.081387
C19	C20	1.388997
C19	H41	1.081476
C20	H42	1.081681

Total SCF energy

	Value	Units
Total Energy	-809.11703700472674	Eh
Nuclear Repulsion	1447.69197818986754	Eh
Electronic Energy	-2256.80901535092107	Eh
One Electron Energy	-3949.15533240096556	Eh
Two Electron Energy	1692.34631705004449	Eh
Potential Energy	-1614.42821397585976	Eh
Kinetic Energy	805.31117697113291	Eh
Virial Ratio	2.00472594959865

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-22.649740672	25.593824786	2.944084113
y	0.949151359	-1.977600119	-1.028448760
z	-8.051709945	9.336309469	1.284599524
μ [Debye]			8.572883680

Quadrupole moment

	NUC	ELEC	TOTAL
xx	7478.253504822	-7510.932043776	-32.678538954
yy	560.294949565	-636.914317823	-76.619368258
zz	1603.588871782	-1674.663143570	-71.074271788
xy	-114.965498890	108.690361488	-6.275137402
xz	2982.480199036	-2962.431419936	20.048779100
yz	-60.784924887	56.781923195	-4.003001691


1/3 trace	-60.12406
Anisotropy	55.587347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-809.117037	Eh
Dispersion correction	-0.01828971	Eh
Final Single Point Energy	-809.13798079	Eh
Nuclear Repulsion	1447.69197819	Eh
Zero point vibrational energy	0.38395769	Eh


Total enthalpy	-808.73566943	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02565291	Eh
Rotational entropy	0.01632872	Eh
Translational entropy	0.02026423	Eh
Final entropy	0.06224587	Eh
Final Gibbs free energy	-808.7979153	Eh

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