DIBipy_MeCN_hess

Title:	DIBipy_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292183
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_MeCN_hess
C	-1.916101	-1.496190	-1.633184
N	-2.102065	-0.197501	-0.991989
C	-3.224372	0.580850	-1.505082
C	-1.284222	0.263636	-0.081596
N	-0.650134	-0.714795	0.766243
C	-1.475681	-1.455425	1.542341
C	-0.964298	-2.315424	2.475172
C	0.414984	-2.408516	2.610451
C	1.241190	-1.658362	1.790233
C	0.705182	-0.803742	0.848813
C	1.525812	-0.062188	-0.119730
N	0.976249	0.088040	-1.320769
C	1.667268	0.710511	-2.258861
C	2.943268	1.217151	-2.035270
C	3.505909	1.070318	-0.779359
C	2.786997	0.413628	0.209790
N	-1.083147	1.520634	0.227466
C	-1.150625	2.577783	-0.777370
C	-0.617430	1.962780	1.539523
H	-2.761750	-2.141926	-1.404164
H	-0.993381	-1.971921	-1.321801
H	-1.869056	-1.338092	-2.709401
H	-2.994340	1.015843	-2.476050
H	-3.509250	1.359169	-0.803926
H	-4.064246	-0.101740	-1.617494
H	-2.537439	-1.308797	1.401212
H	-1.639117	-2.893361	3.088145
H	0.848140	-3.078420	3.340424
H	2.314133	-1.764787	1.854421
H	1.191562	0.810974	-3.226300
H	3.473437	1.719665	-2.831928
H	4.489812	1.463791	-0.564020
H	3.193928	0.298840	1.205042
H	-2.030365	3.202155	-0.633896
H	-1.147338	2.164226	-1.780163
H	-0.258780	3.191828	-0.661425
H	0.451681	2.174560	1.510156
H	-1.147211	2.880092	1.786905
H	-0.830546	1.237383	2.318323

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	1.460242
C1	H22	1.088784
C1	H20	1.088369
C1	H21	1.083832
N2	C3	1.458995
N2	C4	1.307796
C3	H23	1.088537
C3	H25	1.088096
C3	H24	1.085613
C4	N5	1.441605
C4	N17	1.309960
N5	C10	1.360739
N5	C6	1.353658
C6	C7	1.367949
C6	H26	1.081086
C7	C8	1.389023
C7	H27	1.079411
C8	C9	1.384957
C8	H28	1.081321
C9	C10	1.379838
C9	H29	1.080117
C10	C11	1.470174
C11	C16	1.387650
C11	N12	1.329317
N12	C13	1.320982
C13	C14	1.390990
C13	H30	1.082741
C14	C15	1.383993
C14	H31	1.080862
C15	C16	1.387981
C15	H32	1.081322
C16	H33	1.081340
N17	C19	1.460780
N17	C18	1.460073
C18	H36	1.088982
C18	H34	1.088287
C18	H35	1.084728
C19	H37	1.090280
C19	H38	1.087808
C19	H39	1.085426

Solvation input


CPCM Dielectric	-0.24827855Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-800.58871884	Eh
Nuclear Repulsion	1531.74795882	Eh
Electronic Energy	-2332.33667766	Eh
One Electron Energy	-4086.16497544	Eh
Two Electron Energy	1753.82829779	Eh
Potential Energy	-1594.91039963	Eh
Kinetic Energy	794.32168080	Eh
Virial Ratio	2.00788980
Dispersion correction	-0.031030410	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-9.22833	7.49945	-1.72889
y	6.50467	-6.71330	-0.20864
z	-3.30793	4.65477	1.34685
μ [Debye]			5.59575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-800.58871884	Eh
Final Single Point Energy	-800.55112089
CPCM Dielectric	-0.24827855	Eh
Nuclear Repulsion	1531.74795882	Eh
Zero point vibrational energy	0.3463881	Eh
Dispersion correction	-0.031030410	Eh


Total enthalpy	-800.18623429	Eh
Final Gibbs free energy	-800.24769278	Eh

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