/YGG YGG-H_tt_082_OptFreq

Title:	/YGG YGG-H_tt_082_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303517
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_tt_082_OptFreq
N	-3.232653	1.631992	0.022597
H	-2.946455	2.580373	-0.154819
C	-4.600652	1.282051	-0.279009
C	-4.792025	1.050976	-1.770871
H	-4.873610	0.372438	0.254378
H	-5.271275	2.075908	0.050083
O	-3.931938	1.189079	-2.597265
C	-2.281772	0.674844	-0.000161
C	-0.838795	1.176208	0.016779
O	-2.518986	-0.520638	-0.013327
N	-0.000312	-0.003598	0.010850
H	-0.648040	1.792270	-0.865199
H	-0.650446	1.784344	0.904066
H	-0.526450	-0.870955	-0.026275
C	1.321765	0.040232	0.044529
C	2.051768	-1.312146	0.100526
O	2.002717	1.062789	0.079213
H	1.697829	-2.005320	-0.661251
O	-6.050441	0.682787	-2.038747
H	-6.128829	0.554195	-2.993452
N	3.476112	-0.959756	-0.200207
H	4.112848	-1.500440	0.394712
H	3.722891	-1.116749	-1.174543
H	3.515120	0.067345	-0.011286
C	1.961272	-1.942688	1.502088
H	0.938730	-2.298679	1.637192
H	2.130593	-1.163158	2.249490
C	2.963394	-3.056821	1.671203
C	2.763012	-4.301454	1.075775
C	4.149520	-2.842901	2.376553
C	3.714874	-5.302477	1.176269
H	1.842064	-4.503980	0.537757
C	5.114026	-3.833739	2.481324
H	4.312900	-1.895368	2.882914
C	4.898918	-5.070453	1.878344
H	3.536492	-6.269523	0.718079
H	6.027229	-3.672709	3.040029
O	5.867793	-6.002988	2.012988
H	5.608113	-6.828185	1.595104

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	1.443900
N1	C8	1.349379
N1	H2	1.006386
C3	C4	1.521733
C3	H6	1.090067
C3	H5	1.089222
C4	O19	1.338257
C4	O7	1.200729
C8	C9	1.527690
C8	O10	1.218861
C9	N11	1.447422
C9	H12	1.092614
C9	H13	1.092054
N11	C15	1.323232
N11	H14	1.015139
C15	C16	1.537845
C15	O17	1.229033
C16	C25	1.539529
C16	N21	1.497790
C16	H18	1.089067
O19	H20	0.966510
N21	H24	1.045059
N21	H22	1.025525
N21	H23	1.017289
C25	C28	1.508025
C25	H27	1.093136
C25	H26	1.091135
C28	C30	1.396487
C28	C29	1.394202
C29	C31	1.384986
C29	H32	1.085645
C30	C33	1.386726
C30	H34	1.086698
C31	C35	1.395960
C31	H36	1.084867
C33	C35	1.392594
C33	H37	1.082599
C35	O38	1.351469
O38	H39	0.960735

Total SCF energy

	Value	Units
Total Energy	-1047.14514775	Eh
Nuclear Repulsion	1589.47814100	Eh
Electronic Energy	-2636.62328875	Eh
One Electron Energy	-4564.07587035	Eh
Two Electron Energy	1927.45258160	Eh
Potential Energy	-2089.12468403	Eh
Kinetic Energy	1041.97953627	Eh
Virial Ratio	2.00495750
Dispersion correction	-0.078879572	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.11746	-5.09952	2.01793
y	-1.32549	1.13404	-0.19145
z	2.74431	-3.20313	-0.45882
μ [Debye]			5.28255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14514775	Eh
Final Single Point Energy	-1047.22917679
Nuclear Repulsion	1589.478141	Eh
Zero point vibrational energy	0.32331702	Eh
Dispersion correction	-0.078879572	Eh


Total enthalpy	-1046.88226347	Eh
Final Gibbs free energy	-1046.9472268	Eh

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