/YGG YGG-H_cc_136_OptFreq

Title:	/YGG YGG-H_cc_136_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304026
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_136_OptFreq
N	-1.595325	-0.390520	-2.530488
H	-2.366037	-0.370987	-3.180379
C	-0.277757	-0.127214	-3.061681
C	0.577489	-1.366273	-3.272250
H	-0.403945	0.330185	-4.045188
H	0.290312	0.571513	-2.453233
O	1.734405	-1.464689	-2.912889
C	-1.937298	-0.988672	-1.342497
C	-0.867413	-1.203469	-0.266853
O	-3.068010	-1.356764	-1.129279
N	0.020624	-0.070070	-0.084732
H	-0.293154	-2.090080	-0.531389
H	-1.402350	-1.433759	0.653909
H	-0.407352	0.838917	0.025025
C	1.355791	-0.048294	-0.005397
C	2.153542	-1.360441	0.025075
O	2.005605	0.988178	0.062694
H	1.685165	-2.174812	-0.516943
O	-0.067540	-2.335869	-3.903309
H	0.531313	-3.081905	-4.047475
N	3.407796	-1.002598	-0.714629
H	4.193207	-1.602344	-0.473280
H	3.210284	-1.051997	-1.722218
H	3.598332	-0.018516	-0.463443
C	2.463889	-1.775460	1.468174
H	2.963422	-0.947448	1.977353
H	3.153721	-2.624604	1.445581
C	1.191879	-2.153189	2.186899
C	0.641951	-3.421888	2.035295
C	0.505753	-1.217221	2.959507
C	-0.569238	-3.753247	2.625427
H	1.166762	-4.175764	1.455568
C	-0.703584	-1.530640	3.553992
H	0.923702	-0.225760	3.102213
C	-1.249107	-2.803646	3.385961
H	-0.979883	-4.750034	2.505380
H	-1.235108	-0.809546	4.162037
O	-2.432607	-3.053152	3.990894
H	-2.714355	-3.956870	3.827578

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	1.444812
N1	C8	1.373337
N1	H2	1.008334
C3	C4	1.520215
C3	H5	1.091981
C3	H6	1.086798
C4	O19	1.324543
C4	O7	1.215434
C8	C9	1.532254
C8	O10	1.208082
C9	N11	1.451334
C9	H13	1.089492
C9	H12	1.088959
N11	C15	1.337699
N11	H14	1.010677
C15	C16	1.535925
C15	O17	1.225222
C16	C25	1.533327
C16	N21	1.499455
C16	H18	1.084602
O19	H20	0.967460
N21	H24	1.033352
N21	H23	1.027953
N21	H22	1.017259
C25	C28	1.509057
C25	H27	1.094269
C25	H26	1.092886
C28	C30	1.394176
C28	C29	1.391043
C29	C31	1.387456
C29	H32	1.086204
C30	C33	1.383524
C30	H34	1.085376
C31	C35	1.393691
C31	H36	1.084723
C33	C35	1.395125
C33	H37	1.082688
C35	O38	1.352357
O38	H39	0.960604

Total SCF energy

	Value	Units
Total Energy	-1047.12395595	Eh
Nuclear Repulsion	1794.57217649	Eh
Electronic Energy	-2841.69613245	Eh
One Electron Energy	-4972.33155994	Eh
Two Electron Energy	2130.63542750	Eh
Potential Energy	-2089.11173501	Eh
Kinetic Energy	1041.98777905	Eh
Virial Ratio	2.00492921
Dispersion correction	-0.087399828	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.41572	-5.13494	3.28078
y	-1.62798	0.90734	-0.72064
z	0.59679	-2.53321	-1.93642
μ [Debye]			9.85501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12395595	Eh
Final Single Point Energy	-1047.21628264
Nuclear Repulsion	1794.57217649	Eh
Zero point vibrational energy	0.32471885	Eh
Dispersion correction	-0.087399828	Eh


Total enthalpy	-1046.86829659	Eh
Final Gibbs free energy	-1046.9319121	Eh

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