/YGG YGG-H_cc_069_OptFreq

Title:	/YGG YGG-H_cc_069_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304090
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_069_OptFreq
N	-2.226486	-0.444216	-1.976061
H	-3.143034	-0.367767	-2.390886
C	-1.096828	-0.415890	-2.882294
C	-0.625276	-1.809911	-3.264840
H	-1.398445	0.116956	-3.781352
H	-0.249048	0.103981	-2.444321
O	-0.077038	-2.578867	-2.494464
C	-2.290465	-0.763261	-0.645322
C	-1.001094	-1.001521	0.148754
O	-3.352538	-0.888844	-0.082675
N	0.026251	-0.000013	-0.088507
H	-0.677638	-1.995999	-0.135454
H	-1.309893	-1.021508	1.194742
H	-0.302394	0.954510	-0.015727
C	1.387484	-0.011973	-0.014925
C	2.254333	-1.288527	0.032326
O	2.004499	1.030758	0.018438
H	2.577174	-1.390101	1.070437
O	-0.890673	-2.125923	-4.517715
H	-0.541665	-3.008314	-4.714049
N	1.572799	-2.581997	-0.336729
H	2.285634	-3.280859	-0.546238
H	0.997464	-2.946559	0.418764
H	0.982857	-2.492174	-1.199344
C	3.483111	-1.137124	-0.880224
H	4.210777	-1.905226	-0.603172
H	3.927271	-0.170183	-0.655465
C	3.121940	-1.267124	-2.340890
C	2.559675	-0.203500	-3.045015
C	3.302977	-2.477489	-3.010409
C	2.157225	-0.355324	-4.364681
H	2.448935	0.761032	-2.562002
C	2.906226	-2.645556	-4.326518
H	3.793760	-3.306207	-2.506106
C	2.317361	-1.583031	-5.005453
H	1.735138	0.486984	-4.903859
H	3.060826	-3.582934	-4.846093
O	1.912293	-1.809676	-6.280134
H	1.616758	-0.993980	-6.692966

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	1.448512
N1	C8	1.369945
N1	H2	1.008952
C3	C4	1.520525
C3	H5	1.087751
C3	H6	1.086654
C4	O19	1.319089
C4	O7	1.218744
C8	C9	1.532906
C8	O10	1.208446
C9	N11	1.454218
C9	H13	1.090801
C9	H12	1.083690
N11	C15	1.363273
N11	H14	1.012136
C15	C16	1.543778
C15	O17	1.212068
C16	C25	1.538040
C16	N21	1.507897
C16	H18	1.091887
O19	H20	0.969003
N21	H24	1.048906
N21	H22	1.020018
N21	H23	1.017195
C25	C28	1.510261
C25	H26	1.093726
C25	H27	1.087552
C28	C30	1.394996
C28	C29	1.393998
C29	C31	1.387997
C29	H32	1.084383
C30	C33	1.384847
C30	H34	1.087181
C31	C35	1.394094
C31	H36	1.085520
C33	C35	1.391644
C33	H37	1.082837
C35	O38	1.356562
O38	H39	0.960797

Total SCF energy

	Value	Units
Total Energy	-1047.10206631	Eh
Nuclear Repulsion	1851.70743908	Eh
Electronic Energy	-2898.80950539	Eh
One Electron Energy	-5085.65073521	Eh
Two Electron Energy	2186.84122982	Eh
Potential Energy	-2089.06944602	Eh
Kinetic Energy	1041.96737971	Eh
Virial Ratio	2.00492788
Dispersion correction	-0.090122285	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.76932	-4.88652	0.88280
y	-2.70839	1.14433	-1.56406
z	3.24091	-2.73919	0.50172
μ [Debye]			4.73985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10206631	Eh
Final Single Point Energy	-1047.19755859
Nuclear Repulsion	1851.70743908	Eh
Zero point vibrational energy	0.32504465	Eh
Dispersion correction	-0.090122285	Eh


Total enthalpy	-1046.85000793	Eh
Final Gibbs free energy	-1046.91303045	Eh

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