/DFT/CPPD_N2 CPPD_N2_C06

Title:	/DFT/CPPD_N2 CPPD_N2_C06
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504901
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_C06
N	-2.623255	1.587933	-0.314250
N	2.693912	0.033973	-1.215329
C	-3.540066	0.520716	0.260881
C	-4.867476	1.164578	0.630388
C	-3.701552	-0.619348	-0.729224
C	-5.826820	0.112836	1.188573
C	-4.665225	-1.664963	-0.166413
C	-6.007006	-1.046512	0.213368
C	-1.226610	1.197010	-0.548924
C	-0.794110	0.930079	-1.836269
C	-0.365586	1.079633	0.527803
C	0.511511	0.547421	-2.047296
C	0.941617	0.694135	0.322468
C	1.410938	0.421206	-0.974010
C	3.726006	-0.083037	-0.244540
C	4.151964	1.033639	0.464749
C	4.332945	-1.313537	-0.033612
C	5.168911	0.910914	1.397179
C	5.365782	-1.425587	0.884641
C	5.779544	-0.317241	1.606926
H	-3.026096	0.167744	1.157643
H	-5.310423	1.619461	-0.263632
H	-4.715308	1.964296	1.361207
H	-2.734037	-1.070343	-0.952543
H	-4.104887	-0.223384	-1.669586
H	-6.784359	0.582866	1.411722
H	-5.435456	-0.262123	2.139033
H	-4.212650	-2.132894	0.713115
H	-4.800631	-2.457649	-0.901902
H	-6.656077	-1.803921	0.652979
H	-6.513623	-0.689424	-0.688892
H	-2.648882	2.394592	0.308923
H	-1.467004	1.020625	-2.681777
H	-0.704191	1.284329	1.537470
H	0.851140	0.347749	-3.055590
H	1.607904	0.596950	1.167168
H	2.906513	-0.290124	-2.141752
H	3.695008	1.996548	0.272808
H	3.994136	-2.179983	-0.588112
H	5.498561	1.782170	1.947964
H	5.841731	-2.384764	1.040713
H	6.581307	-0.407917	2.327683
H	-3.027647	1.907710	-1.194139

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	1.469187
N1	H32	1.019657
N1	H43	1.019801
N1	C3	1.519957
N2	C14	1.361693
N2	H37	1.004240
N2	C15	1.421739
C3	H21	1.092216
C3	C4	1.520892
C3	C5	1.518595
C4	C6	1.529076
C4	H23	1.093984
C4	H22	1.096537
C5	C7	1.529292
C5	H25	1.097154
C5	H24	1.090575
C6	H26	1.089773
C6	H27	1.094136
C6	C8	1.525641
C7	H28	1.094236
C7	C8	1.525481
C7	H29	1.089784
C8	H30	1.090055
C8	H31	1.094644
C9	C11	1.383648
C9	C10	1.384040
C10	C12	1.376810
C10	H33	1.084375
C11	H34	1.084427
C11	C13	1.378242
C12	C14	1.406002
C12	H35	1.082531
C13	C14	1.405563
C13	H36	1.080232
C15	C17	1.388163
C15	C16	1.389783
C16	H38	1.082979
C16	C18	1.385160
C17	C19	1.386541
C17	H39	1.083047
C18	H40	1.082183
C18	C20	1.387527
C19	H41	1.082084
C19	C20	1.386119
C20	H42	1.081913

Total SCF energy

	Value	Units
Total Energy	-809.12786248475095	Eh
Nuclear Repulsion	1447.40646783438865	Eh
Electronic Energy	-2256.53433289812892	Eh
One Electron Energy	-3948.23496744752447	Eh
Two Electron Energy	1691.70063454939577	Eh
Potential Energy	-1614.47035541500099	Eh
Kinetic Energy	805.34249293025016	Eh
Virial Ratio	2.00470032264252

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-27.164248947	24.178266379	-2.985982568
y	-2.392313664	3.415303625	1.022989961
z	2.460761962	-2.858202110	-0.397440148
μ [Debye]			8.086177768

Quadrupole moment

	NUC	ELEC	TOTAL
xx	8089.920131816	-8122.420367936	-32.500236120
yy	579.606171767	-657.136356404	-77.530184637
zz	597.909791874	-674.545410260	-76.635618387
xy	-77.262772274	68.341902042	-8.920870231
xz	257.474640788	-255.330801943	2.143838845
yz	-30.596792034	32.117295308	1.520503274


1/3 trace	-62.222013
Anisotropy	47.409745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-809.12786248	Eh
Dispersion correction	-0.01847977	Eh
Final Single Point Energy	-809.14845683	Eh
Nuclear Repulsion	1447.40646783	Eh
Zero point vibrational energy	0.38407723	Eh


Total enthalpy	-808.74597355	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02576495	Eh
Rotational entropy	0.01640279	Eh
Translational entropy	0.02026423	Eh
Final entropy	0.06243196	Eh
Final Gibbs free energy	-808.80840552	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License