DIDMAP_MeCN_hess

Title:	DIDMAP_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292052
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C12H22N4
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
DIDMAP_MeCN_hess
C	-3.714250	-1.564760	-0.172970
N	-2.386420	-1.122710	-0.586970
C	-1.817530	-0.047970	-0.091910
N	-0.408640	-0.022740	-0.041180
C	0.273580	-1.035220	0.572950
C	1.619780	-1.021330	0.662790
C	2.376350	0.054240	0.104320
C	1.624860	1.081060	-0.545050
C	0.277890	1.022580	-0.592410
N	3.690300	0.098060	0.184630
C	4.431360	1.209160	-0.399240
C	4.426370	-0.961080	0.862980
N	-2.453000	1.007140	0.362800
C	-3.768850	1.403780	-0.128300
C	-1.903720	1.878900	1.399650
C	-1.741420	-1.975180	-1.583970
H	-4.462000	-1.347360	-0.933680
H	-3.665650	-2.642510	-0.028130
H	-3.995760	-1.107480	0.770030
H	-0.317490	-1.830680	1.005240
H	2.092750	-1.844070	1.175780
H	2.103920	1.924890	-1.016320
H	-0.307870	1.784290	-1.088070
H	5.489310	1.067650	-0.210940
H	4.279780	1.256600	-1.477500
H	4.130740	2.157320	0.046190
H	4.134150	-1.030390	1.910730
H	5.486500	-0.739560	0.820650
H	4.261090	-1.924660	0.381580
H	-3.980750	0.941000	-1.086920
H	-3.749420	2.483070	-0.268390
H	-4.551300	1.158260	0.587560
H	-1.623450	2.841630	0.974900
H	-1.046780	1.431090	1.893470
H	-2.679530	2.037650	2.146550
H	-2.460980	-2.157840	-2.380030
H	-1.458740	-2.928640	-1.140330
H	-0.869370	-1.497590	-2.019470

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	1.459430
C1	H17	1.088610
C1	H18	1.088525
C1	H19	1.085174
N2	C16	1.461759
N2	C3	1.312930
C3	N4	1.410029
C3	N13	1.312951
N4	C9	1.366701
N4	C5	1.366637
C5	C6	1.349266
C5	H20	1.081201
C6	C7	1.428684
C6	H21	1.078777
C7	C8	1.428558
C7	N10	1.317131
C8	C9	1.349070
C8	H22	1.078723
C9	H23	1.081201
N10	C11	1.457607
N10	C12	1.457304
C11	H25	1.089895
C11	H26	1.089857
C11	H24	1.083854
C12	H27	1.089943
C12	H29	1.089748
C12	H28	1.083854
N13	C15	1.461756
N13	C14	1.459440
C14	H32	1.088560
C14	H31	1.088517
C14	H30	1.085366
C15	H33	1.088950
C15	H35	1.088551
C15	H34	1.085697
C16	H37	1.088949
C16	H36	1.088505
C16	H38	1.085460

Solvation input


CPCM Dielectric	-0.24884032Eh
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	-687.74890676	Eh
Nuclear Repulsion	1182.01689033	Eh
Electronic Energy	-1869.76579709	Eh
One Electron Energy	-3240.45266677	Eh
Two Electron Energy	1370.68686969	Eh
Potential Energy	-1370.01640600	Eh
Kinetic Energy	682.26749924	Eh
Virial Ratio	2.00803410
Dispersion correction	-0.025668442	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00216	2.02223	-0.97993
y	0.03045	-0.04493	-0.01448
z	0.05858	-0.08788	-0.02929
μ [Debye]			2.49217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.74890676	Eh
Final Single Point Energy	-687.70390391
CPCM Dielectric	-0.24884032	Eh
Nuclear Repulsion	1182.01689033	Eh
Zero point vibrational energy	0.33340866	Eh
Dispersion correction	-0.025668442	Eh


Total enthalpy	-687.35138184	Eh
Final Gibbs free energy	-687.41392032	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License