/DFT/IPPD_N2 IPPD_N2_C1

Title:	/DFT/IPPD_N2 IPPD_N2_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504908
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C15H19N2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
/DFT/IPPD_N2 IPPD_N2_C1
N	3.415919	-2.966757	-0.248408
N	5.057516	2.265727	-1.445764
C	2.225723	-3.369146	0.491974
C	3.784389	-1.697800	-0.535121
C	0.958437	-3.228103	-0.346937
C	2.421546	-4.796321	0.980239
C	4.618956	0.891511	-1.122208
C	3.088290	-0.578785	-0.034057
C	4.914379	-1.462669	-1.343738
C	3.507335	0.701569	-0.322769
C	5.326376	-0.182752	-1.633930
C	5.361997	3.144638	-0.292854
C	6.286731	2.718910	0.641499
C	4.713974	4.358987	-0.201498
C	6.573918	3.556912	1.705197
C	5.007812	5.185815	0.873837
C	5.935839	4.785369	1.820986
H	2.152474	-2.720728	1.370149
H	3.939554	-3.703322	-0.687448
H	0.077225	-3.464395	0.249717
H	0.987779	-3.912417	-1.196391
H	0.840617	-2.216273	-0.736199
H	3.305370	-4.880456	1.612264
H	1.556704	-5.120474	1.556859
H	2.529222	-5.482621	0.136592
H	2.215712	-0.713302	0.587426
H	5.469302	-2.302827	-1.741142
H	2.966445	1.546516	0.086798
H	6.199420	-0.032882	-2.260320
H	4.348814	2.727645	-2.015745
H	6.761698	1.749970	0.551967
H	3.990014	4.667184	-0.947567
H	7.295857	3.247160	2.448464
H	4.508806	6.140709	0.966289
H	6.163305	5.432067	2.657681
H	5.884622	2.198384	-2.038738

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	C4	1.352119
N1	H19	1.004728
N1	C3	1.458303
N2	H30	1.020052
N2	C7	1.478341
N2	H36	1.019930
N2	C12	1.481349
C3	C6	1.521045
C3	C5	1.526328
C3	H18	1.094076
C4	C8	1.409898
C4	C9	1.409264
C5	H20	1.090121
C5	H21	1.091201
C5	H22	1.090507
C6	H23	1.089807
C6	H24	1.088815
C6	H25	1.092860
C7	C11	1.384321
C7	C10	1.382347
C8	H26	1.079689
C8	C10	1.377773
C9	C11	1.375551
C9	H27	1.082467
C10	H28	1.083625
C11	H29	1.084911
C12	C13	1.381808
C12	C14	1.379465
C13	C15	1.384261
C13	H31	1.082799
C14	C16	1.387923
C14	H32	1.084307
C15	H33	1.081475
C15	C17	1.389121
C16	H34	1.081377
C16	C17	1.385165
C17	H35	1.081674

Total SCF energy

	Value	Units
Total Energy	-692.36663949323531	Eh
Nuclear Repulsion	1126.07372203177852	Eh
Electronic Energy	-1818.44036401484937	Eh
One Electron Energy	-3152.92996134914210	Eh
Two Electron Energy	1334.48959733429274	Eh
Potential Energy	-1381.52362166888588	Eh
Kinetic Energy	689.15698217565068	Eh
Virial Ratio	2.00465736748027

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.100799409	9.825761586	0.724962177
y	-14.559991135	16.023475347	1.463484212
z	1.727157627	-2.695297667	-0.968140039
μ [Debye]			4.825837181

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1132.724663647	-1195.144342962	-62.419679315
yy	4415.847047194	-4445.713402096	-29.866354902
zz	520.788924903	-583.532832408	-62.743907505
xy	1688.287241035	-1677.563888348	10.723352687
xz	68.657646487	-70.888648874	-2.231002387
yz	311.567784758	-311.491187104	0.076597655


1/3 trace	-51.676647
Anisotropy	37.819299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-692.36663949	Eh
Dispersion correction	-0.01424108	Eh
Final Single Point Energy	-692.38319442	Eh
Nuclear Repulsion	1126.07372203	Eh
Zero point vibrational energy	0.3167051	Eh


Total enthalpy	-692.04969482	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02302892	Eh
Rotational entropy	0.01586387	Eh
Translational entropy	0.02003434	Eh
Final entropy	0.05892713	Eh
Final Gibbs free energy	-692.10862195	Eh

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