/DFT/CPPD_N2 CPPD_N2_C14

Title:	/DFT/CPPD_N2 CPPD_N2_C14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504903
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_C14
N	-2.966713	-1.212241	-1.583307
N	1.987990	1.303291	-0.780058
C	-4.156827	-0.922052	-0.656531
C	-3.901361	-1.399825	0.771844
C	-4.615942	0.531856	-0.751214
C	-3.223541	-0.385551	1.693602
C	-3.921713	1.503860	0.203215
C	-3.920733	0.968402	1.630288
C	-1.664869	-0.563032	-1.374855
C	-0.717701	-1.171881	-0.571895
C	-1.389216	0.638611	-2.005672
C	0.501183	-0.563860	-0.360676
C	-0.175517	1.252238	-1.797250
C	0.795544	0.671874	-0.961003
C	3.046331	0.861084	0.059404
C	4.292231	0.593560	-0.491090
C	2.848604	0.732226	1.428992
C	5.338823	0.199367	0.328449
C	3.891846	0.316039	2.239568
C	5.139094	0.051791	1.692102
H	-4.927438	-1.556901	-1.099798
H	-3.363055	-2.352374	0.762501
H	-4.888333	-1.630305	1.180955
H	-5.681964	0.515584	-0.510559
H	-4.559077	0.880601	-1.786790
H	-2.171969	-0.261062	1.427958
H	-3.241866	-0.779821	2.710055
H	-4.438822	2.462505	0.153076
H	-2.892898	1.689460	-0.111347
H	-4.950015	0.872509	1.990895
H	-3.423711	1.675853	2.294038
H	-3.275802	-0.999415	-2.530532
H	-0.917865	-2.129127	-0.103756
H	-2.117818	1.108236	-2.656570
H	1.241187	-1.052277	0.256410
H	0.036101	2.193387	-2.288619
H	2.184578	2.085659	-1.378364
H	4.438710	0.692734	-1.559617
H	1.882794	0.972650	1.855931
H	6.310495	-0.001060	-0.103450
H	3.735065	0.216539	3.305714
H	5.955272	-0.262308	2.329030
H	-2.820629	-2.220462	-1.563467

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	1.469599
N1	H32	1.018855
N1	H43	1.018942
N1	C3	1.536065
N2	C14	1.361380
N2	C15	1.421383
N2	H37	1.004349
C3	H21	1.092410
C3	C4	1.527673
C3	C5	1.527612
C4	H22	1.094171
C4	H23	1.092981
C4	C6	1.528996
C5	H25	1.094200
C5	H24	1.092970
C5	C7	1.528947
C6	H26	1.091727
C6	H27	1.090395
C6	C8	1.524229
C7	H28	1.090374
C7	C8	1.524222
C7	H29	1.091722
C8	H31	1.089992
C8	H30	1.094831
C9	C10	1.382957
C9	C11	1.384868
C10	C12	1.378398
C10	H33	1.084223
C11	C13	1.375879
C11	H34	1.084010
C12	H35	1.080256
C12	C14	1.405019
C13	C14	1.406802
C13	H36	1.082584
C15	C16	1.388121
C15	C17	1.389774
C16	H38	1.083070
C16	C18	1.386502
C17	H39	1.082991
C17	C19	1.385135
C18	C20	1.386081
C18	H40	1.082060
C19	C20	1.387506
C19	H41	1.082196
C20	H42	1.081888

Total SCF energy

	Value	Units
Total Energy	-809.11683452448472	Eh
Nuclear Repulsion	1511.98154382035682	Eh
Electronic Energy	-2321.09837975457049	Eh
One Electron Energy	-4077.19404704743056	Eh
Two Electron Energy	1756.09566729285984	Eh
Potential Energy	-1614.46002682442645	Eh
Kinetic Energy	805.34319229994173	Eh
Virial Ratio	2.00468575665707

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-21.013685025	17.987482988	-3.026202037
y	-1.499974205	0.353690887	-1.146283317
z	3.820149981	-5.336609934	-1.516459953
μ [Debye]			9.083688703

Quadrupole moment

	NUC	ELEC	TOTAL
xx	5900.639381780	-5938.570044410	-37.930662630
yy	510.148983848	-587.247958176	-77.098974328
zz	927.852318466	-1000.794053040	-72.941734574
xy	413.283457324	-402.942331477	10.341125847
xz	484.494512797	-475.147596091	9.346916707
yz	-0.609511337	0.511295316	-0.098216021


1/3 trace	-62.657124
Anisotropy	44.40211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-809.11683452	Eh
Dispersion correction	-0.02092994	Eh
Final Single Point Energy	-809.14073765	Eh
Nuclear Repulsion	1511.98154382	Eh
Zero point vibrational energy	0.3845485	Eh


Total enthalpy	-808.73796119	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02541682	Eh
Rotational entropy	0.01622789	Eh
Translational entropy	0.02026423	Eh
Final entropy	0.06190893	Eh
Final Gibbs free energy	-808.79987012	Eh

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