/YGG YGG-H_ct_082_OptFreq

Title:	/YGG YGG-H_ct_082_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303928
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_ct_082_OptFreq
N	-2.843640	-0.745325	-2.196347
H	-2.677344	-1.720232	-2.380710
C	-3.903615	-0.068717	-2.904436
C	-3.502763	0.424239	-4.284739
H	-4.751248	-0.744922	-3.032586
H	-4.243312	0.784180	-2.319174
O	-2.565975	0.015153	-4.931630
C	-1.951361	-0.030778	-1.471176
C	-0.930262	-0.854834	-0.670920
O	-1.969629	1.179627	-1.388987
N	0.023844	0.072808	-0.082399
H	-0.460613	-1.565874	-1.349021
H	-1.496884	-1.399434	0.093907
H	-0.311397	1.030837	-0.172108
C	1.389213	0.020521	-0.072360
C	2.137817	-1.308681	0.126565
O	2.088725	1.004449	-0.110433
H	2.847695	-1.117283	0.930963
O	-4.344990	1.350865	-4.722776
H	-4.087739	1.609498	-5.618996
N	1.232731	-2.417840	0.619364
H	1.775675	-3.148080	1.079575
H	0.539570	-2.060922	1.277790
H	0.749992	-2.838400	-0.185410
C	2.859662	-1.771038	-1.147968
H	3.456396	-2.660770	-0.927961
H	3.551257	-0.971565	-1.413510
C	1.852977	-2.024492	-2.238204
C	1.240670	-3.271310	-2.382497
C	1.388943	-0.964384	-3.018552
C	0.138089	-3.439999	-3.211268
H	1.640160	-4.136992	-1.857975
C	0.300297	-1.119158	-3.857717
H	1.869295	0.005547	-2.946772
C	-0.363273	-2.349213	-3.921385
H	-0.342424	-4.404568	-3.319654
H	-0.063008	-0.284121	-4.443575
O	-1.490755	-2.523866	-4.636496
H	-1.822285	-1.658628	-4.934076

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	1.443169
N1	C8	1.353740
N1	H2	1.006026
C3	C4	1.519514
C3	H5	1.091860
C3	H6	1.088742
C4	O19	1.326597
C4	O7	1.209707
C8	C9	1.536919
C8	O10	1.213330
C9	N11	1.455058
C9	H13	1.096636
C9	H12	1.089022
N11	C15	1.366407
N11	H14	1.018947
C15	C16	1.538427
C15	O17	1.207841
C16	C25	1.535991
C16	N21	1.514023
C16	H18	1.089778
O19	H20	0.967615
N21	H24	1.028382
N21	H23	1.020484
N21	H22	1.019722
C25	C28	1.505413
C25	H26	1.093672
C25	H27	1.089942
C28	C29	1.396530
C28	C30	1.395743
C29	C31	1.389605
C29	H32	1.088173
C30	C33	1.383222
C30	H34	1.084738
C31	C35	1.394792
C31	H36	1.083067
C33	C35	1.399076
C33	H37	1.082824
C35	O38	1.346515
O38	H39	0.973192

Total SCF energy

	Value	Units
Total Energy	-1047.11418648	Eh
Nuclear Repulsion	1823.79000116	Eh
Electronic Energy	-2870.90418763	Eh
One Electron Energy	-5030.63120313	Eh
Two Electron Energy	2159.72701549	Eh
Potential Energy	-2089.09062361	Eh
Kinetic Energy	1041.97643713	Eh
Virial Ratio	2.00493077
Dispersion correction	-0.090581716	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.91490	-4.37686	0.53804
y	-9.18798	6.22331	-2.96467
z	7.80981	-4.98561	2.82420
μ [Debye]			10.49700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11418648	Eh
Final Single Point Energy	-1047.21097287
Nuclear Repulsion	1823.79000116	Eh
Zero point vibrational energy	0.3252808	Eh
Dispersion correction	-0.090581716	Eh


Total enthalpy	-1046.86246889	Eh
Final Gibbs free energy	-1046.92503959	Eh

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