/YGG YGG-H_cc_085_OptFreq

Title:	/YGG YGG-H_cc_085_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304074
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_085_OptFreq
N	-2.680293	-0.451387	1.359247
H	-3.658753	-0.233728	1.472144
C	-1.908492	-0.749204	2.550209
C	-1.912488	-2.239905	2.860389
H	-0.875092	-0.431305	2.426408
H	-2.340504	-0.199405	3.385157
O	-1.007778	-2.987104	2.576704
C	-2.314856	-0.700666	0.067494
C	-0.859879	-1.108724	-0.191596
O	-3.083294	-0.578458	-0.857722
N	0.032282	0.022624	0.072584
H	-0.824117	-1.399373	-1.241871
H	-0.591467	-1.958638	0.433936
H	-0.356840	0.949194	-0.040109
C	1.370958	0.000296	0.021001
C	2.092573	-1.361904	0.046683
O	2.059679	1.012142	-0.040202
H	1.722759	-1.989226	-0.764413
O	-3.047285	-2.628696	3.439878
H	-3.018629	-3.586969	3.570733
N	3.518795	-0.995047	-0.243994
H	4.117231	-1.260278	0.546259
H	3.877751	-1.383607	-1.111356
H	3.484221	0.054170	-0.286937
C	2.014699	-2.112249	1.394815
H	2.316427	-3.147095	1.220959
H	0.978543	-2.151002	1.727492
C	2.901560	-1.492841	2.446488
C	4.102672	-2.100859	2.804161
C	2.568879	-0.279050	3.056639
C	4.954880	-1.523548	3.739451
H	4.370432	-3.061827	2.373890
C	3.403806	0.306696	3.986621
H	1.637356	0.217222	2.806560
C	4.606276	-0.315150	4.333509
H	5.878112	-2.022040	4.014482
H	3.144554	1.243129	4.464062
O	5.376288	0.307850	5.252597
H	6.163047	-0.208650	5.445892

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	1.450090
N1	C8	1.365397
N1	H2	1.008715
C3	C4	1.522635
C3	H6	1.089060
C3	H5	1.088256
C4	O19	1.332190
C4	O7	1.207180
C8	C9	1.533166
C8	O10	1.208907
C9	N11	1.464818
C9	H12	1.090336
C9	H13	1.088894
N11	C15	1.339856
N11	H14	1.011260
C15	C16	1.541745
C15	O17	1.225526
C16	C25	1.544844
C16	N21	1.501062
C16	H18	1.090033
O19	H20	0.967590
N21	H24	1.050664
N21	H22	1.026145
N21	H23	1.015945
C25	C28	1.508710
C25	H26	1.091866
C25	H27	1.088942
C28	C30	1.398660
C28	C29	1.392941
C29	C31	1.390796
C29	H32	1.086411
C30	C33	1.380242
C30	H34	1.084694
C31	C35	1.390919
C31	H36	1.084663
C33	C35	1.397483
C33	H37	1.082621
C35	O38	1.351211
O38	H39	0.960794

Total SCF energy

	Value	Units
Total Energy	-1047.11691588	Eh
Nuclear Repulsion	1738.51296552	Eh
Electronic Energy	-2785.62988140	Eh
One Electron Energy	-4860.56236967	Eh
Two Electron Energy	2074.93248827	Eh
Potential Energy	-2089.08169947	Eh
Kinetic Energy	1041.96478359	Eh
Virial Ratio	2.00494463
Dispersion correction	-0.084399052	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.48389	-4.99031	2.49358
y	-3.16592	1.98728	-1.17864
z	-2.15940	1.30708	-0.85233
μ [Debye]			7.33765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11691588	Eh
Final Single Point Energy	-1047.20671351
Nuclear Repulsion	1738.51296552	Eh
Zero point vibrational energy	0.32407011	Eh
Dispersion correction	-0.084399052	Eh


Total enthalpy	-1046.8594204	Eh
Final Gibbs free energy	-1046.92366309	Eh

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