DIBipy_hess

Title:	DIBipy_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292095
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H20N4
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
DIBipy_hess
C	-0.327625	0.099920	2.445719
N	-0.957960	-0.486752	1.265548
C	-1.336163	-1.889351	1.419975
C	-1.055095	0.131179	0.114947
N	-1.952890	-0.076752	-0.813709
C	-1.716388	0.244686	-2.218637
C	-3.242014	-0.702701	-0.537044
N	-0.179689	1.261879	-0.082555
C	-0.779727	2.475183	-0.100907
C	-0.032448	3.619856	-0.144432
C	1.352327	3.510827	-0.170163
C	1.945207	2.259631	-0.178688
C	1.172308	1.115845	-0.140120
C	1.735190	-0.236760	-0.251559
N	0.960170	-1.114505	-0.880900
C	1.413356	-2.341578	-1.064270
C	2.666841	-2.749509	-0.620203
C	3.464042	-1.837488	0.048805
C	2.995077	-0.545534	0.241828
H	0.684876	-0.285623	2.568274
H	-0.309610	1.184579	2.406542
H	-0.915970	-0.190074	3.313500
H	-0.519949	-2.389405	1.939188
H	-1.466733	-2.368379	0.455522
H	-2.243882	-1.986288	2.012221
H	-0.695182	0.562208	-2.396057
H	-1.895325	-0.654494	-2.805862
H	-2.407370	1.022503	-2.538818
H	-3.990694	-0.167797	-1.118244
H	-3.249856	-1.749092	-0.836832
H	-3.499858	-0.612587	0.513858
H	-1.859718	2.486135	-0.052969
H	-0.531331	4.577142	-0.150479
H	1.969218	4.398303	-0.204294
H	3.018607	2.166627	-0.254953
H	0.759729	-3.028106	-1.587494
H	2.999853	-3.762773	-0.795104
H	4.438360	-2.122573	0.421034
H	3.590215	0.181219	0.777632

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.460928
C1	H20	1.090331
C1	H22	1.087791
C1	H21	1.085516
N2	C3	1.460880
N2	C4	1.309640
C3	H23	1.088963
C3	H25	1.088166
C3	H24	1.084752
C4	N8	1.443546
C4	N5	1.308309
N5	C6	1.460506
N5	C7	1.459519
C6	H27	1.088750
C6	H28	1.088564
C6	H26	1.084048
C7	H30	1.088517
C7	H29	1.088319
C7	H31	1.085817
N8	C13	1.361079
N8	C9	1.353695
C9	C10	1.367698
C9	H32	1.081110
C10	C11	1.389299
C10	H33	1.079499
C11	C12	1.384583
C11	H34	1.081357
C12	C13	1.380980
C12	H35	1.080117
C13	C14	1.469284
C14	C19	1.387835
C14	N15	1.329347
N15	C16	1.320875
C16	C17	1.390981
C16	H36	1.082734
C17	C18	1.383793
C17	H37	1.080829
C18	C19	1.387923
C18	H38	1.081260
C19	H39	1.081409

Solvation input


CPCM Dielectric	-0.22624714Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-800.56759180	Eh
Nuclear Repulsion	1530.39173737	Eh
Electronic Energy	-2330.95932917	Eh
One Electron Energy	-4083.57515844	Eh
Two Electron Energy	1752.61582927	Eh
Potential Energy	-1594.88285911	Eh
Kinetic Energy	794.31526731	Eh
Virial Ratio	2.00787134
Dispersion correction	-0.030950595	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.38430	9.01135	-1.37295
y	-4.71828	6.11001	1.39173
z	2.97921	-2.22421	0.75500
μ [Debye]			5.32683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-800.5675918	Eh
Final Single Point Energy	-800.5299837
CPCM Dielectric	-0.22624714	Eh
Nuclear Repulsion	1530.39173737	Eh
Zero point vibrational energy	0.32900417	Eh
Dispersion correction	-0.030950595	Eh


Total enthalpy	-800.1816762	Eh
Final Gibbs free energy	-800.24457252	Eh

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