/DFT/CPPD_N1 CPPD_N1_C02

Title:	/DFT/CPPD_N1 CPPD_N1_C02
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504896
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_C02
N	-1.798356	0.428928	-1.874716
N	2.933227	-1.202721	0.664779
C	-3.115983	0.567357	-1.273649
C	-3.973099	1.476595	-2.148894
C	-3.804484	-0.781803	-1.055853
C	-5.370498	1.655668	-1.560731
C	-5.194094	-0.599380	-0.451521
C	-6.056585	0.314298	-1.317537
C	-0.674134	0.021954	-1.245136
C	0.518474	-0.145170	-1.977568
C	-0.635444	-0.227375	0.142519
C	1.682897	-0.537441	-1.359227
C	0.533941	-0.614845	0.758527
C	1.682834	-0.771088	0.005203
C	3.423422	-0.343330	1.767493
C	3.680521	-0.925409	2.991471
C	3.612235	1.004107	1.526629
C	4.150868	-0.121286	4.020273
C	4.087544	1.792322	2.560573
C	4.354961	1.231434	3.802919
H	-2.990636	1.065392	-0.305231
H	-4.054095	1.029237	-3.147095
H	-3.479021	2.443151	-2.268021
H	-3.188945	-1.424730	-0.422127
H	-3.884241	-1.284874	-2.025138
H	-5.970979	2.276554	-2.226800
H	-5.294002	2.201773	-0.614827
H	-5.100865	-0.168083	0.551247
H	-5.673368	-1.571222	-0.325543
H	-7.029637	0.470493	-0.849664
H	-6.248007	-0.174745	-2.278257
H	-1.748362	0.539631	-2.872131
H	0.518916	0.040541	-3.043979
H	-1.527583	-0.115305	0.740234
H	2.585199	-0.658751	-1.949354
H	0.543811	-0.785582	1.828622
H	3.656891	-1.268435	-0.050937
H	3.520524	-1.985407	3.154302
H	3.379582	1.433688	0.560367
H	4.355636	-0.556848	4.988641
H	4.245352	2.849501	2.396087
H	4.722275	1.855581	4.606376
H	2.820983	-2.149050	1.028504

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	H32	1.004784
N1	C3	1.454849
N1	C9	1.351249
N2	H43	1.020016
N2	H37	1.019930
N2	C14	1.478117
N2	C15	1.481493
C3	H21	1.096168
C3	C4	1.525587
C3	C5	1.530262
C4	C6	1.526672
C4	H23	1.092032
C4	H22	1.096857
C5	C7	1.526274
C5	H25	1.094968
C5	H24	1.092635
C6	H27	1.094905
C6	H26	1.090745
C6	C8	1.526149
C7	H28	1.095560
C7	H29	1.090895
C7	C8	1.526002
C8	H31	1.094892
C8	H30	1.090932
C9	C11	1.410407
C9	C10	1.409504
C10	C12	1.375537
C10	H33	1.082461
C11	C13	1.377338
C11	H34	1.079692
C12	H35	1.084949
C12	C14	1.384290
C13	C14	1.382702
C13	H36	1.083675
C15	C17	1.381757
C15	C16	1.379506
C16	H38	1.084301
C16	C18	1.387903
C17	H39	1.082742
C17	C19	1.384284
C18	C20	1.385189
C18	H40	1.081379
C19	H41	1.081474
C19	C20	1.389076
C20	H42	1.081676

Total SCF energy

	Value	Units
Total Energy	-809.11687499042466	Eh
Nuclear Repulsion	1450.42604243092183	Eh
Electronic Energy	-2259.54291572589955	Eh
One Electron Energy	-3954.62143768005990	Eh
Two Electron Energy	1695.07852195416012	Eh
Potential Energy	-1614.42831756350097	Eh
Kinetic Energy	805.31144257307619	Eh
Virial Ratio	2.00472541704510

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-22.353733196	25.576733534	3.223000337
y	1.445599455	-2.402889737	-0.957290282
z	-5.830123307	6.512240866	0.682117560
μ [Debye]			8.720041832

Quadrupole moment

	NUC	ELEC	TOTAL
xx	6622.369609252	-6661.300296903	-38.930687651
yy	520.770342074	-598.643583870	-77.873241796
zz	2041.735154488	-2105.610666101	-63.875511613
xy	-250.608175613	242.874200907	-7.733974706
xz	2754.458103424	-2734.971067816	19.487035608
yz	-44.929363734	43.047950152	-1.881413582


1/3 trace	-60.22648
Anisotropy	49.966464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-809.11687499	Eh
Dispersion correction	-0.01829968	Eh
Final Single Point Energy	-809.13783327	Eh
Nuclear Repulsion	1450.42604243	Eh
Zero point vibrational energy	0.38395418	Eh


Total enthalpy	-808.73551732	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02575678	Eh
Rotational entropy	0.01642639	Eh
Translational entropy	0.02026423	Eh
Final entropy	0.0624474	Eh
Final Gibbs free energy	-808.79796472	Eh

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