/YGG YGG-H_cc_072_OptFreq

Title:	/YGG YGG-H_cc_072_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304087
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_cc_072_OptFreq
N	-3.471761	-1.133984	-0.356335
H	-4.293370	-0.609154	-0.619432
C	-3.692874	-2.301084	0.467752
C	-4.178999	-1.994157	1.880906
H	-4.459281	-2.928438	0.006156
H	-2.800630	-2.918143	0.539269
O	-4.097528	-2.763056	2.807176
C	-2.346868	-0.371394	-0.385129
C	-1.027213	-1.032886	0.032371
O	-2.352197	0.780538	-0.768080
N	-0.064601	0.043496	0.183162
H	-0.735074	-1.736937	-0.750372
H	-1.137398	-1.590921	0.959310
H	-0.488722	0.966913	0.150736
C	1.260187	0.045054	0.153915
C	2.079742	-1.259764	-0.000228
O	1.927416	1.080625	0.235412
H	1.664895	-1.921808	-0.758440
O	-4.742773	-0.790146	1.978874
H	-5.072884	-0.680924	2.881817
N	3.402635	-0.728592	-0.483622
H	4.195179	-1.184699	-0.038380
H	3.510953	-0.781360	-1.494002
H	3.317065	0.292778	-0.198163
C	2.294638	-2.014926	1.322852
H	2.547334	-1.298545	2.108432
H	3.155568	-2.679594	1.191273
C	1.087214	-2.831656	1.700209
C	0.269846	-2.482320	2.768039
C	0.742986	-3.942466	0.929644
C	-0.897352	-3.188393	3.032679
H	0.532274	-1.638377	3.397499
C	-0.414443	-4.654776	1.177464
H	1.387593	-4.258807	0.114146
C	-1.258425	-4.264445	2.219921
H	-1.531783	-2.907724	3.864605
H	-0.688933	-5.513377	0.577305
O	-2.400949	-4.960722	2.386106
H	-3.052345	-4.413712	2.849030

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.445729
N1	C8	1.359322
N1	H2	1.009806
C3	C4	1.525623
C3	H5	1.092714
C3	H6	1.087187
C4	O19	1.333072
C4	O7	1.206573
C8	C9	1.534069
C8	O10	1.213930
C9	N11	1.451881
C9	H12	1.092575
C9	H13	1.087548
N11	C15	1.325112
N11	H14	1.016675
C15	C16	1.548541
C15	O17	1.234603
C16	C25	1.538503
C16	N21	1.505277
C16	H18	1.088708
O19	H20	0.967579
N21	H24	1.063958
N21	H23	1.017539
N21	H22	1.017055
C25	C28	1.505762
C25	H27	1.095581
C25	H26	1.092791
C28	C30	1.395049
C28	C29	1.389384
C29	C31	1.389577
C29	H32	1.085048
C30	C33	1.381464
C30	H34	1.086567
C31	C35	1.396008
C31	H36	1.083226
C33	C35	1.396918
C33	H37	1.082927
C35	O38	1.348251
O38	H39	0.968419

Total SCF energy

	Value	Units
Total Energy	-1047.12194439	Eh
Nuclear Repulsion	1784.77497724	Eh
Electronic Energy	-2831.89692164	Eh
One Electron Energy	-4953.08041343	Eh
Two Electron Energy	2121.18349180	Eh
Potential Energy	-2089.09868284	Eh
Kinetic Energy	1041.97673845	Eh
Virial Ratio	2.00493793
Dispersion correction	-0.086959621	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.33659	-7.84635	3.49024
y	-3.22323	3.31951	0.09629
z	-2.98138	1.44909	-1.53230
μ [Debye]			9.69188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12194439	Eh
Final Single Point Energy	-1047.21481021
Nuclear Repulsion	1784.77497724	Eh
Zero point vibrational energy	0.32418024	Eh
Dispersion correction	-0.086959621	Eh


Total enthalpy	-1046.868012	Eh
Final Gibbs free energy	-1046.93100313	Eh

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