/YGG YGG-H_tt_041_OptFreq

Title:	/YGG YGG-H_tt_041_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303557
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_041_OptFreq
N	-1.983883	0.052857	2.497276
H	-2.763600	0.193089	1.879629
C	-2.138004	-0.800971	3.645269
C	-1.464858	-2.151802	3.457429
H	-1.694582	-0.343559	4.532411
H	-3.194879	-0.963188	3.854037
O	-0.771747	-2.478306	2.515715
C	-0.753569	0.485163	2.140675
C	-0.614248	1.066374	0.734225
O	0.227869	0.284477	2.840338
N	0.105226	0.039155	-0.014383
H	-0.006352	1.967484	0.761272
H	-1.569475	1.283078	0.257024
H	-0.378595	-0.840688	-0.096136
C	1.461911	-0.025603	0.145398
C	2.065152	-1.433259	0.257510
O	2.175920	0.931386	0.320406
H	3.128313	-1.335124	0.043557
O	-1.727893	-2.951352	4.481795
H	-1.287887	-3.802086	4.348863
N	1.960312	-1.751984	1.731547
H	2.463487	-2.620146	1.925297
H	2.329921	-0.982256	2.293116
H	0.976688	-1.882674	2.018578
C	1.461116	-2.585196	-0.541384
H	1.560768	-2.342446	-1.600931
H	0.393981	-2.686868	-0.325778
C	2.158154	-3.884377	-0.207238
C	1.586723	-4.789178	0.688700
C	3.411537	-4.180008	-0.738944
C	2.244604	-5.954224	1.049885
H	0.601088	-4.588698	1.098777
C	4.079844	-5.343069	-0.389734
H	3.872969	-3.501400	-1.449509
C	3.497614	-6.235544	0.509643
H	1.797955	-6.665189	1.733503
H	5.050060	-5.562665	-0.822555
O	4.093360	-7.388357	0.893148
H	4.933932	-7.501892	0.442100

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	1.438980
N1	C8	1.351934
N1	H2	1.004545
C3	C4	1.520906
C3	H5	1.092186
C3	H6	1.089442
C4	O19	1.325818
C4	O7	1.214015
C8	C9	1.528175
C8	O10	1.221894
C9	N11	1.460560
C9	H13	1.089560
C9	H12	1.087322
N11	C15	1.367596
N11	H14	1.007417
C15	C16	1.535566
C15	O17	1.206758
C16	C25	1.526450
C16	N21	1.511741
C16	H18	1.088907
O19	H20	0.966967
N21	H24	1.032949
N21	H23	1.021984
N21	H22	1.021973
C25	C28	1.511750
C25	H27	1.093435
C25	H26	1.091558
C28	C29	1.395673
C28	C30	1.393226
C29	C31	1.385855
C29	H32	1.086201
C30	C33	1.386107
C30	H34	1.085510
C31	C35	1.393211
C31	H36	1.082728
C33	C35	1.394411
C33	H37	1.084839
C35	O38	1.353132
O38	H39	0.960675

Total SCF energy

	Value	Units
Total Energy	-1047.13495888	Eh
Nuclear Repulsion	1747.18816960	Eh
Electronic Energy	-2794.32312849	Eh
One Electron Energy	-4877.90195087	Eh
Two Electron Energy	2083.57882239	Eh
Potential Energy	-2089.13357876	Eh
Kinetic Energy	1041.99861987	Eh
Virial Ratio	2.00492931
Dispersion correction	-0.084734075	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09238	-0.06333	-1.15572
y	-0.68481	0.38972	-0.29509
z	-2.33114	2.65578	0.32463
μ [Debye]			3.14212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13495888	Eh
Final Single Point Energy	-1047.22521652
Nuclear Repulsion	1747.1881696	Eh
Zero point vibrational energy	0.32464452	Eh
Dispersion correction	-0.084734075	Eh


Total enthalpy	-1046.87695488	Eh
Final Gibbs free energy	-1046.94064336	Eh

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