/DFT/IPPD_N2 IPPD_N2_C0

Title:	/DFT/IPPD_N2 IPPD_N2_C0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504907
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_C0
N	3.157310	-2.784798	0.326084
N	4.814658	2.310547	-1.342301
C	1.822171	-3.360268	0.215831
C	3.531400	-1.556887	-0.097985
C	1.510620	-3.805811	-1.210416
C	1.710239	-4.512355	1.202640
C	4.371149	0.970321	-0.905929
C	2.616423	-0.625794	-0.621203
C	4.886277	-1.168359	0.000083
C	3.039713	0.627741	-1.018171
C	5.302443	0.077992	-0.394738
C	5.477329	3.147284	-0.314339
C	6.719093	3.677476	-0.597391
C	4.824589	3.371013	0.882686
C	7.333795	4.470077	0.361784
C	5.447520	4.168408	1.827410
C	6.697862	4.714978	1.567859
H	1.108207	-2.588153	0.517929
H	3.886100	-3.400122	0.641719
H	2.174805	-4.619239	-1.506915
H	1.637102	-2.992726	-1.925981
H	0.483031	-4.162312	-1.283338
H	2.427278	-5.300586	0.959947
H	1.892876	-4.177985	2.223702
H	0.714821	-4.951479	1.159662
H	1.571797	-0.879677	-0.720159
H	5.609480	-1.867093	0.401229
H	2.314041	1.328111	-1.418445
H	6.344779	0.356244	-0.293895
H	3.999508	2.808170	-1.700370
H	7.210409	3.483353	-1.544334
H	3.859766	2.921797	1.081904
H	8.308774	4.892835	0.161616
H	4.956124	4.359751	2.771604
H	7.179121	5.333443	2.313450
H	5.451469	2.221145	-2.134126

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	1.351867
N1	H19	1.004681
N1	C3	1.458053
N2	H30	1.019957
N2	C12	1.481880
N2	C7	1.477608
N2	H36	1.020053
C3	C5	1.526353
C3	C6	1.521061
C3	H18	1.094152
C4	C8	1.406369
C4	C9	1.412892
C5	H21	1.090476
C5	H22	1.090115
C5	H20	1.091200
C6	H24	1.089829
C6	H25	1.088822
C6	H23	1.092865
C7	C11	1.387399
C7	C10	1.379377
C8	C10	1.381343
C8	H26	1.079580
C9	H27	1.082668
C9	C11	1.372031
C10	H28	1.085052
C11	H29	1.083539
C12	C14	1.381663
C12	C13	1.379565
C13	C15	1.387837
C13	H31	1.084332
C14	C16	1.384336
C14	H32	1.082759
C15	C17	1.385281
C15	H33	1.081377
C16	C17	1.389050
C16	H34	1.081473
C17	H35	1.081672

Total SCF energy

	Value	Units
Total Energy	-692.36678654096636	Eh
Nuclear Repulsion	1124.86751392383826	Eh
Electronic Energy	-1817.23430021773447	Eh
One Electron Energy	-3150.51802080314383	Eh
Two Electron Energy	1333.28372058540936	Eh
Potential Energy	-1381.52323432829894	Eh
Kinetic Energy	689.15644778733258	Eh
Virial Ratio	2.00465835988902

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.139335592	9.756053033	0.616717441
y	-15.304864079	16.790557656	1.485693577
z	0.011581103	-0.867297700	-0.855716598
μ [Debye]			4.631290370

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1520.728004394	-1576.432653510	-55.704649115
yy	4265.919413355	-4300.889805607	-34.970392252
zz	467.314399739	-531.611631954	-64.297232214
xy	2199.996434775	-2182.405041536	17.591393239
xz	153.360085769	-153.502735496	-0.142649726
yz	220.483270472	-223.867311175	-3.384040703


1/3 trace	-51.657425
Anisotropy	40.554782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-692.36678654	Eh
Dispersion correction	-0.01423526	Eh
Final Single Point Energy	-692.38334598	Eh
Nuclear Repulsion	1124.86751392	Eh
Zero point vibrational energy	0.31670041	Eh


Total enthalpy	-692.04986004	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02301289	Eh
Rotational entropy	0.01580728	Eh
Translational entropy	0.02003434	Eh
Final entropy	0.0588545	Eh
Final Gibbs free energy	-692.10871454	Eh

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