/YGG YGG-H_cc_082_OptFreq

Title:	/YGG YGG-H_cc_082_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304077
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_082_OptFreq
N	-2.446739	-1.899866	1.795379
H	-2.712174	-2.064208	2.758641
C	-3.318931	-2.475216	0.797501
C	-4.389555	-3.283387	1.508209
H	-3.826725	-1.716992	0.193603
H	-2.792452	-3.148094	0.114809
O	-4.471629	-3.386569	2.700489
C	-1.349980	-1.148559	1.583283
C	-0.941316	-0.938498	0.115680
O	-0.677150	-0.672544	2.478052
N	0.017357	0.133727	-0.017211
H	-1.809237	-0.700790	-0.500831
H	-0.531571	-1.871288	-0.276448
H	-0.335119	1.073997	0.090158
C	1.351780	0.076859	-0.056646
C	2.068533	-1.290489	-0.107074
O	2.052660	1.082145	-0.113579
H	1.678365	-1.874820	-0.940568
O	-5.218474	-3.851733	0.629205
H	-5.888933	-4.346565	1.120263
N	3.484441	-0.909282	-0.421747
H	3.826242	-1.269853	-1.307264
H	3.436082	0.143593	-0.429594
H	4.100024	-1.193053	0.350821
C	2.031607	-2.110980	1.203649
H	2.300133	-3.141635	0.962327
H	1.014196	-2.113001	1.586760
C	2.975623	-1.561867	2.244181
C	2.644962	-0.421838	2.984497
C	4.221487	-2.151497	2.448383
C	3.537373	0.113925	3.891421
H	1.666489	0.029140	2.865408
C	5.129070	-1.619790	3.358506
H	4.483878	-3.063305	1.917860
C	4.787345	-0.481023	4.080854
H	3.283134	0.989187	4.475716
H	6.088226	-2.101145	3.516315
O	5.612203	0.094021	4.985058
H	6.427457	-0.407111	5.068672

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	1.444821
N1	C8	1.346227
N1	H2	1.012590
C3	C4	1.518052
C3	H5	1.094281
C3	H6	1.093624
C4	O19	1.335205
C4	O7	1.199548
C8	C9	1.537853
C8	O10	1.216512
C9	N11	1.444431
C9	H13	1.091674
C9	H12	1.090815
N11	C15	1.336216
N11	H14	1.009889
C15	C16	1.544642
C15	O17	1.226815
C16	C25	1.546791
C16	N21	1.499711
C16	H18	1.090131
O19	H20	0.967219
N21	H23	1.054014
N21	H24	1.027779
N21	H22	1.015372
C25	C28	1.508442
C25	H26	1.092059
C25	H27	1.087154
C28	C29	1.398953
C28	C30	1.393391
C29	C31	1.380562
C29	H32	1.083962
C30	C33	1.390950
C30	H34	1.087059
C31	C35	1.397239
C31	H36	1.082646
C33	C35	1.391170
C33	H37	1.084706
C35	O38	1.352276
O38	H39	0.960606

Total SCF energy

	Value	Units
Total Energy	-1047.12780097	Eh
Nuclear Repulsion	1674.79609058	Eh
Electronic Energy	-2721.92389154	Eh
One Electron Energy	-4734.27419255	Eh
Two Electron Energy	2012.35030101	Eh
Potential Energy	-2089.09310953	Eh
Kinetic Energy	1041.96530856	Eh
Virial Ratio	2.00495457
Dispersion correction	-0.082837289	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.66147	-5.23002	1.43145
y	-3.46663	2.11256	-1.35407
z	-8.27844	4.63984	-3.63859
μ [Debye]			10.51761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12780097	Eh
Final Single Point Energy	-1047.21566417
Nuclear Repulsion	1674.79609058	Eh
Zero point vibrational energy	0.32347039	Eh
Dispersion correction	-0.082837289	Eh


Total enthalpy	-1046.86893814	Eh
Final Gibbs free energy	-1046.93324268	Eh

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