/DFT/IPPD_N1 IPPD_N1_C3

Title:	/DFT/IPPD_N1 IPPD_N1_C3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504906
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_N1 IPPD_N1_C3
N	1.462703	-3.070996	0.411266
N	0.351902	2.428852	0.350849
C	1.972938	-3.664182	-0.897625
C	1.174438	-1.630290	0.412107
C	0.904828	-3.529694	-1.961987
C	2.394209	-5.096871	-0.632180
C	0.643741	1.100248	0.376020
C	-0.137799	-1.191889	0.363344
C	2.223948	-0.728658	0.441790
C	-0.401001	0.159134	0.346714
C	1.966151	0.624870	0.422561
C	1.297408	3.489545	0.423129
C	1.419244	4.373843	-0.639781
C	2.071263	3.660966	1.564520
C	2.313368	5.430509	-0.559072
C	2.978514	4.705675	1.630727
C	3.099082	5.593483	0.571225
H	2.837978	-3.050336	-1.151328
H	0.616960	-3.574978	0.677917
H	0.012773	-4.105394	-1.703726
H	0.622426	-2.491421	-2.127031
H	1.289940	-3.925486	-2.900026
H	2.814828	-5.522894	-1.541172
H	1.542830	-5.717011	-0.343282
H	3.158838	-5.164524	0.143820
H	-0.962295	-1.896021	0.341342
H	3.252634	-1.070074	0.478228
H	-1.427720	0.500870	0.317145
H	2.788680	1.324983	0.439055
H	-0.602719	2.684641	0.172151
H	0.814373	4.231740	-1.526823
H	1.949279	2.983814	2.400871
H	2.400305	6.122983	-1.385979
H	3.579729	4.837690	2.520772
H	3.800276	6.415322	0.630112
H	2.146196	-3.278404	1.138654

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	1.469262
N1	H19	1.019991
N1	H36	1.019448
N1	C3	1.524928
N2	C7	1.360512
N2	C12	1.422770
N2	H30	1.004322
C3	C6	1.516749
C3	H18	1.090627
C3	C5	1.513873
C4	C8	1.384391
C4	C9	1.383941
C5	H22	1.088522
C5	H21	1.088578
C5	H20	1.092653
C6	H25	1.091517
C6	H23	1.088431
C6	H24	1.092191
C7	C10	1.406428
C7	C11	1.406029
C8	C10	1.376523
C8	H26	1.084472
C9	C11	1.377994
C9	H27	1.084476
C10	H28	1.082502
C11	H29	1.080270
C12	C13	1.388022
C12	C14	1.389608
C13	H31	1.083008
C13	C15	1.386548
C14	H32	1.083004
C14	C16	1.385245
C15	H33	1.082060
C15	C17	1.386174
C16	H34	1.082159
C16	C17	1.387546
C17	H35	1.081924

Total SCF energy

	Value	Units
Total Energy	-692.37577489862167	Eh
Nuclear Repulsion	1119.54297129017550	Eh
Electronic Energy	-1811.91874601743825	Eh
One Electron Energy	-3140.18220884243738	Eh
Two Electron Energy	1328.26346282499912	Eh
Potential Energy	-1381.56549018928808	Eh
Kinetic Energy	689.18971529066641	Eh
Virial Ratio	2.00462290649043

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.792134812	-1.963399217	-0.171264404
y	-21.015910399	16.535356233	-4.480554166
z	-5.525077503	5.320370489	-0.204707014
μ [Debye]			11.408851783

Quadrupole moment

	NUC	ELEC	TOTAL
xx	517.014512893	-580.382161676	-63.367648783
yy	5330.727767042	-5340.525254219	-9.797487177
zz	405.489502820	-474.314718869	-68.825216049
xy	375.281254374	-374.338288726	0.942965648
xz	77.595302819	-75.465311614	2.129991204
yz	641.600571726	-639.385870441	2.214701285


1/3 trace	-47.330117
Anisotropy	56.770616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-692.3757749	Eh
Dispersion correction	-0.01441237	Eh
Final Single Point Energy	-692.39193177	Eh
Nuclear Repulsion	1119.54297129	Eh
Zero point vibrational energy	0.31675057	Eh


Total enthalpy	-692.0583643	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0228567	Eh
Rotational entropy	0.0158409	Eh
Translational entropy	0.02003434	Eh
Final entropy	0.05873194	Eh
Final Gibbs free energy	-692.11709624	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License