/YGG YGG-H_cc_106_OptFreq

Title:	/YGG YGG-H_cc_106_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304053
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_106_OptFreq
N	-1.985590	-1.485182	-2.169490
H	-1.956478	-2.027087	-3.025774
C	-2.737686	-0.250858	-2.225825
C	-3.084575	0.049559	-3.673375
H	-3.668398	-0.302261	-1.655149
H	-2.155232	0.594935	-1.854921
O	-2.715217	-0.612017	-4.607853
C	-1.159020	-1.878102	-1.205790
C	-1.026722	-1.046548	0.071578
O	-0.491297	-2.914371	-1.313791
N	-0.025082	0.000412	-0.018404
H	-0.826984	-1.741257	0.888562
H	-1.971437	-0.563041	0.314535
H	-0.365303	0.949434	0.019285
C	1.344281	0.003858	-0.028614
C	2.255709	-1.237003	-0.048788
O	1.935742	1.060185	-0.039206
H	2.931226	-1.084466	0.793935
O	-3.841237	1.138500	-3.759379
H	-4.051770	1.303568	-4.689399
N	1.617212	-2.582926	0.152264
H	2.306622	-3.303277	-0.059409
H	1.329774	-2.720236	1.118597
H	0.758439	-2.770869	-0.489335
C	3.075946	-1.253969	-1.351835
H	3.852955	-2.018305	-1.256264
H	3.579893	-0.290061	-1.408706
C	2.223959	-1.512097	-2.568270
C	2.139270	-2.784052	-3.130837
C	1.456013	-0.490860	-3.125186
C	1.269199	-3.055461	-4.172646
H	2.766385	-3.586111	-2.751361
C	0.584753	-0.745256	-4.172554
H	1.549953	0.521529	-2.746645
C	0.460908	-2.039794	-4.676394
H	1.192579	-4.047811	-4.598380
H	0.003696	0.059453	-4.608621
O	-0.421074	-2.364205	-5.651973
H	-1.027329	-1.633799	-5.809233

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	1.446505
N1	C8	1.329030
N1	H2	1.013771
C3	C4	1.518546
C3	H5	1.092949
C3	H6	1.091874
C4	O19	1.328806
C4	O7	1.203062
C8	C9	1.529920
C8	O10	1.237486
C9	N11	1.451725
C9	H12	1.090861
C9	H13	1.088712
N11	C15	1.369405
N11	H14	1.008867
C15	C16	1.539755
C15	O17	1.210688
C16	C25	1.539808
C16	N21	1.503200
C16	H18	1.090767
O19	H20	0.967734
N21	H24	1.088330
N21	H22	1.019312
N21	H23	1.017484
C25	C28	1.507390
C25	H26	1.094114
C25	H27	1.089181
C28	C30	1.393851
C28	C29	1.393386
C29	C31	1.384215
C29	H32	1.086542
C30	C33	1.385926
C30	H34	1.084919
C31	C35	1.392363
C31	H36	1.082533
C33	C35	1.394640
C33	H37	1.084130
C35	O38	1.354581
O38	H39	0.962169

Total SCF energy

	Value	Units
Total Energy	-1047.11730162	Eh
Nuclear Repulsion	1850.15841703	Eh
Electronic Energy	-2897.27571865	Eh
One Electron Energy	-5083.48083283	Eh
Two Electron Energy	2186.20511418	Eh
Potential Energy	-2089.09873537	Eh
Kinetic Energy	1041.98143375	Eh
Virial Ratio	2.00492894
Dispersion correction	-0.089707036	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.36336	-5.03584	-0.67248
y	-2.20103	1.75476	-0.44628
z	8.33229	-5.33071	3.00158
μ [Debye]			7.90040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11730162	Eh
Final Single Point Energy	-1047.2128537
Nuclear Repulsion	1850.15841703	Eh
Zero point vibrational energy	0.3239532	Eh
Dispersion correction	-0.089707036	Eh


Total enthalpy	-1046.86659012	Eh
Final Gibbs free energy	-1046.92923547	Eh

Report data

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