/DFT/CPPD_N2 CPPD_N2_C08

Title:	/DFT/CPPD_N2 CPPD_N2_C08
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504902
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_N2 CPPD_N2_C08
N	-2.674211	-0.546352	-1.868500
N	2.337511	1.516951	-0.394531
C	-3.816659	-0.469985	-0.854623
C	-3.496775	-1.291712	0.381577
C	-4.148861	0.974262	-0.523553
C	-4.680574	-1.242454	1.349649
C	-5.331152	1.018321	0.446598
C	-5.050255	0.195689	1.700531
C	-1.359132	-0.013400	-1.482126
C	-0.433087	-0.846181	-0.879218
C	-1.053422	1.313080	-1.740911
C	0.799930	-0.353014	-0.509211
C	0.174771	1.811247	-1.371203
C	1.128811	0.992999	-0.739851
C	3.384986	0.826074	0.273174
C	3.188489	0.321984	1.553315
C	4.619915	0.688546	-0.345757
C	4.221220	-0.335978	2.200805
C	5.656674	0.049005	0.316390
C	5.457479	-0.471286	1.585598
H	-4.658022	-0.924552	-1.386416
H	-2.609077	-0.881870	0.869944
H	-3.274357	-2.327480	0.108745
H	-4.385815	1.533338	-1.433525
H	-3.280095	1.449751	-0.061294
H	-4.429949	-1.805494	2.248443
H	-5.541669	-1.744771	0.898333
H	-6.226560	0.635422	-0.052536
H	-5.541262	2.055713	0.706061
H	-5.921212	0.206829	2.355970
H	-4.231384	0.655763	2.262282
H	-2.979609	-0.066608	-2.713909
H	-0.658849	-1.891300	-0.700215
H	-1.767229	1.965769	-2.230101
H	1.523542	-1.013878	-0.054716
H	0.410593	2.848252	-1.573721
H	2.556199	2.430086	-0.750888
H	2.232300	0.460397	2.042544
H	4.765480	1.080718	-1.344790
H	4.065326	-0.727486	3.197590
H	6.619924	-0.049716	-0.166605
H	6.265771	-0.975814	2.098063
H	-2.559254	-1.524505	-2.129805

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	1.470631
N1	H32	1.018891
N1	H43	1.018960
N1	C3	1.529368
N2	C14	1.361884
N2	C15	1.421388
N2	H37	1.004306
C3	C4	1.518470
C3	H21	1.094224
C3	C5	1.518491
C4	H22	1.092923
C4	C6	1.530023
C4	H23	1.093948
C5	C7	1.530015
C5	H25	1.092944
C5	H24	1.093966
C6	H26	1.089797
C6	H27	1.094300
C6	C8	1.525791
C7	C8	1.525770
C7	H29	1.089793
C7	H28	1.094304
C8	H31	1.094432
C8	H30	1.090087
C9	C10	1.383684
C9	C11	1.385633
C10	C12	1.378568
C10	H33	1.084105
C11	C13	1.375977
C11	H34	1.083896
C12	H35	1.080241
C12	C14	1.404674
C13	C14	1.406530
C13	H36	1.082592
C15	C16	1.389777
C15	C17	1.388178
C16	H38	1.082959
C16	C18	1.385168
C17	H39	1.083077
C17	C19	1.386478
C18	C20	1.387488
C18	H40	1.082202
C19	C20	1.386099
C19	H41	1.082072
C20	H42	1.081899

Total SCF energy

	Value	Units
Total Energy	-809.12533825495734	Eh
Nuclear Repulsion	1474.83007757630230	Eh
Electronic Energy	-2283.95541428071010	Eh
One Electron Energy	-4003.05790129031084	Eh
Two Electron Energy	1719.10248700960051	Eh
Potential Energy	-1614.46833303132689	Eh
Kinetic Energy	805.34299477636966	Eh
Virial Ratio	2.00469656221401

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-24.288402846	21.422822984	-2.865579862
y	-2.973974723	2.461549897	-0.512424827
z	3.102701607	-4.807169198	-1.704467591
μ [Debye]			8.574316526

Quadrupole moment

	NUC	ELEC	TOTAL
xx	7008.607304856	-7044.842935315	-36.235630460
yy	525.042096601	-602.341167708	-77.299071106
zz	846.537409389	-920.115498020	-73.578088631
xy	279.448070415	-273.557757780	5.890312635
xz	411.382422340	-401.824867069	9.557555271
yz	-190.217057028	188.102935723	-2.114121304


1/3 trace	-62.37093
Anisotropy	44.031716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-809.12533825	Eh
Dispersion correction	-0.01916096	Eh
Final Single Point Energy	-809.1467962	Eh
Nuclear Repulsion	1474.83007758	Eh
Zero point vibrational energy	0.38442961	Eh


Total enthalpy	-808.7440925	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02544759	Eh
Rotational entropy	0.01635798	Eh
Translational entropy	0.02026423	Eh
Final entropy	0.0620698	Eh
Final Gibbs free energy	-808.8061623	Eh

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