/YGG YGG-H_ct_093_OptFreq

Title:	/YGG YGG-H_ct_093_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303918
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_093_OptFreq
N	-3.324773	-1.287490	-0.679935
H	-3.178547	-2.287249	-0.655486
C	-4.658019	-0.873408	-1.047248
C	-5.470476	-2.131524	-1.320309
H	-5.126031	-0.295523	-0.244637
H	-4.640413	-0.240815	-1.939604
O	-5.001917	-3.230950	-1.223854
C	-2.359497	-0.403350	-0.396821
C	-1.012084	-1.017955	0.013580
O	-2.503087	0.805452	-0.429535
N	-0.079770	0.081366	0.150130
H	-0.690740	-1.735594	-0.744717
H	-1.159119	-1.551896	0.955922
H	-0.531123	0.992251	0.089904
C	1.248541	0.061972	0.093135
C	1.983225	-1.297661	0.086815
O	1.943890	1.073908	0.044467
H	1.669404	-1.877046	-0.781961
O	-6.744772	-1.943522	-1.676216
H	-6.975436	-1.009155	-1.709602
N	3.415070	-0.898644	-0.098996
H	3.848681	-1.276187	-0.935994
H	3.337367	0.156568	-0.143386
H	3.960700	-1.145765	0.733796
C	1.829225	-2.123696	1.380404
H	2.165891	-3.142644	1.179182
H	0.769939	-2.187062	1.623835
C	2.615887	-1.538784	2.527355
C	2.189945	-0.378186	3.181689
C	3.818700	-2.118168	2.924603
C	2.939950	0.184748	4.194318
H	1.251265	0.089241	2.903693
C	4.585505	-1.561668	3.942381
H	4.155914	-3.039744	2.458180
C	4.146682	-0.405475	4.579895
H	2.608801	1.078483	4.707652
H	5.512077	-2.036245	4.246793
O	4.831171	0.193753	5.578409
H	5.626557	-0.300769	5.792770

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	1.443582
N1	C8	1.339259
N1	H2	1.010692
C3	C4	1.522335
C3	H5	1.094153
C3	H6	1.093976
C4	O19	1.336355
C4	O7	1.198995
C8	C9	1.536779
C8	O10	1.217740
C9	N11	1.447882
C9	H13	1.093033
C9	H12	1.092374
N11	C15	1.329675
N11	H14	1.018361
C15	C16	1.545446
C15	O17	1.228777
C16	C25	1.542538
C16	N21	1.497972
C16	H18	1.090386
O19	H20	0.962996
N21	H23	1.059000
N21	H24	1.025828
N21	H22	1.015442
C25	C28	1.508793
C25	H26	1.091828
C25	H27	1.088743
C28	C29	1.398773
C28	C30	1.392929
C29	C31	1.380152
C29	H32	1.084846
C30	C33	1.390523
C30	H34	1.086539
C31	C35	1.397582
C31	H36	1.082559
C33	C35	1.391320
C33	H37	1.084632
C35	O38	1.350789
O38	H39	0.960803

Total SCF energy

	Value	Units
Total Energy	-1047.12609627	Eh
Nuclear Repulsion	1625.23467905	Eh
Electronic Energy	-2672.36077533	Eh
One Electron Energy	-4634.69711204	Eh
Two Electron Energy	1962.33633671	Eh
Potential Energy	-2089.07752028	Eh
Kinetic Energy	1041.95142401	Eh
Virial Ratio	2.00496633
Dispersion correction	-0.080781408	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.67060	-6.59979	3.07081
y	-3.60371	2.61831	-0.98540
z	-0.00198	-0.95206	-0.95404
μ [Debye]			8.54856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12609627	Eh
Final Single Point Energy	-1047.21221432
Nuclear Repulsion	1625.23467905	Eh
Zero point vibrational energy	0.32271452	Eh
Dispersion correction	-0.080781408	Eh


Total enthalpy	-1046.86631037	Eh
Final Gibbs free energy	-1046.93101454	Eh

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