DIDMAP_hess

Title:	DIDMAP_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292097
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_hess
C	-2.702653	-2.869934	-0.379772
N	-1.663702	-1.894865	-0.700167
C	-0.722782	-2.323782	-1.734246
C	-1.586726	-0.727572	-0.102269
N	-2.603987	-0.066315	0.401503
C	-2.476429	0.852307	1.531146
C	-3.960309	-0.198745	-0.123119
N	-0.311864	-0.135886	0.002053
C	0.738529	-0.848109	0.509856
C	1.972411	-0.311566	0.605975
C	2.223066	1.025619	0.167219
N	3.420118	1.569235	0.232219
C	4.548295	0.819310	0.771228
C	3.641517	2.932633	-0.235992
C	1.095654	1.737640	-0.347155
C	-0.117741	1.152103	-0.413109
H	-3.139332	-2.663814	0.592365
H	-2.227361	-3.848239	-0.338366
H	-3.479862	-2.892249	-1.141420
H	-1.300316	-2.701431	-2.576209
H	-0.109700	-1.500805	-2.087193
H	-0.087447	-3.123730	-1.357714
H	-1.502356	0.780836	2.004056
H	-2.652637	1.876144	1.204476
H	-3.231334	0.585127	2.268888
H	-4.578912	-0.820549	0.521425
H	-3.947891	-0.602245	-1.130813
H	-4.392238	0.799725	-0.162474
H	0.526805	-1.851083	0.852239
H	2.750064	-0.928345	1.028738
H	5.431832	1.446971	0.754417
H	4.364243	0.522185	1.803448
H	4.750763	-0.068915	0.172881
H	3.060947	3.646825	0.347948
H	3.378396	3.032385	-1.288710
H	4.691311	3.179134	-0.126863
H	1.177140	2.751967	-0.705357
H	-0.975311	1.667833	-0.821030

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	1.460422
C1	H18	1.088438
C1	H19	1.088421
C1	H17	1.085460
N2	C3	1.462402
N2	C4	1.313766
C3	H22	1.088735
C3	H20	1.088607
C3	H21	1.085234
C4	N8	1.409343
C4	N5	1.313723
N5	C6	1.461585
N5	C7	1.460265
C6	H24	1.089038
C6	H25	1.088820
C6	H23	1.085159
C7	H28	1.088602
C7	H26	1.088461
C7	H27	1.085548
N8	C16	1.367099
N8	C9	1.366913
C9	C10	1.348919
C9	H29	1.080745
C10	C11	1.429475
C10	H30	1.078837
C11	C15	1.429200
C11	N12	1.316312
N12	C14	1.458456
N12	C13	1.457979
C13	H33	1.089934
C13	H32	1.089787
C13	H31	1.083918
C14	H34	1.090008
C14	H35	1.089678
C14	H36	1.083854
C15	C16	1.348900
C15	H37	1.078799
C16	H38	1.080649

Solvation input


CPCM Dielectric	-0.22690444Eh
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	-687.72766105	Eh
Nuclear Repulsion	1181.65079827	Eh
Electronic Energy	-1869.37845932	Eh
One Electron Energy	-3239.80943743	Eh
Two Electron Energy	1370.43097811	Eh
Potential Energy	-1369.98909816	Eh
Kinetic Energy	682.26143712	Eh
Virial Ratio	2.00801192
Dispersion correction	-0.025667449	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.71925	1.90980	-0.80945
y	-1.30132	0.91732	-0.38400
z	-0.35178	0.28158	-0.07020
μ [Debye]			2.28422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.72766105	Eh
Final Single Point Energy	-687.68262682
CPCM Dielectric	-0.22690444	Eh
Nuclear Repulsion	1181.65079827	Eh
Zero point vibrational energy	0.3333222	Eh
Dispersion correction	-0.025667449	Eh


Total enthalpy	-687.33016169	Eh
Final Gibbs free energy	-687.39275253	Eh

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