DIDMAP_gas_hess

Title:	DIDMAP_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292165
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_gas_hess
C	0.938571	1.633415	-3.547736
N	0.871821	1.366277	-2.108372
C	2.121536	1.624380	-1.385876
C	-0.227331	0.950912	-1.512952
N	-1.453059	1.209804	-1.917862
C	-1.792015	2.416769	-2.676327
C	-2.583925	0.307196	-1.677211
N	-0.075347	0.167756	-0.349213
C	-0.743202	0.491795	0.804991
C	-0.589415	-0.221012	1.938658
C	0.286952	-1.356001	1.983855
N	0.468400	-2.059697	3.075771
C	1.421413	-3.170021	3.102628
C	-0.268965	-1.752034	4.301906
C	0.953802	-1.669316	0.752865
C	0.762168	-0.918694	-0.349587
H	0.918630	2.700676	-3.762769
H	1.880583	1.229987	-3.915837
H	0.132728	1.134019	-4.076668
H	2.491201	2.605425	-1.681389
H	1.974408	1.635102	-0.310214
H	2.877813	0.884307	-1.644465
H	-1.038014	3.186908	-2.544269
H	-2.732949	2.800994	-2.285177
H	-1.927188	2.205214	-3.735903
H	-3.094139	0.138087	-2.624503
H	-3.292951	0.756677	-0.983176
H	-2.259714	-0.655719	-1.295144
H	-1.374468	1.368595	0.771556
H	-1.128960	0.112112	2.812059
H	1.519598	-3.532177	4.119597
H	2.407672	-2.846965	2.772691
H	1.077423	-3.998491	2.482757
H	-1.342850	-1.738514	4.121095
H	0.046508	-0.796674	4.722118
H	-0.073106	-2.523073	5.038270
H	1.607244	-2.523666	0.664651
H	1.239025	-1.164354	-1.287918

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	1.465465
C1	H17	1.088891
C1	H18	1.088871
C1	H19	1.085610
N2	C3	1.466426
N2	C4	1.317265
C3	H22	1.089280
C3	H20	1.089233
C3	H21	1.085730
C4	N8	1.410929
C4	N5	1.316581
N5	C7	1.466790
N5	C6	1.465239
C6	H24	1.089029
C6	H25	1.088912
C6	H23	1.085850
C7	H27	1.089236
C7	H26	1.089164
C7	H28	1.085492
N8	C9	1.372304
N8	C16	1.371789
C9	C10	1.347941
C9	H29	1.080922
C10	C11	1.434664
C10	H30	1.079310
C11	C15	1.434640
C11	N12	1.311637
N12	C13	1.463480
N12	C14	1.463479
C13	H33	1.090381
C13	H32	1.089004
C13	H31	1.083985
C14	H35	1.090328
C14	H34	1.089084
C14	H36	1.084017
C15	C16	1.347426
C15	H37	1.079204
C16	H38	1.080836

Total SCF energy

	Value	Units
Total Energy	-687.50283131	Eh
Nuclear Repulsion	1178.30795072	Eh
Electronic Energy	-1865.81078203	Eh
One Electron Energy	-3233.98665449	Eh
Two Electron Energy	1368.17587246	Eh
Potential Energy	-1369.67660916	Eh
Kinetic Energy	682.17377785	Eh
Virial Ratio	2.00781187
Dispersion correction	-0.025554674	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14543	0.10618	-0.03925
y	1.79535	-1.54015	0.25520
z	-2.48394	2.12324	-0.36070
μ [Debye]			1.12751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.50283131	Eh
Final Single Point Energy	-687.45853135
Nuclear Repulsion	1178.30795072	Eh
Zero point vibrational energy	0.33313636	Eh
Dispersion correction	-0.025554674	Eh


Total enthalpy	-687.10616488	Eh
Final Gibbs free energy	-687.16897635	Eh

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