/YGG YGG-H_ct_053_OptFreq

Title:	/YGG YGG-H_ct_053_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303957
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_ct_053_OptFreq
N	-0.171480	-1.007342	-2.568424
H	-0.027470	-0.025235	-2.406839
C	0.434289	-1.602523	-3.751435
C	1.791166	-2.149991	-3.309117
H	-0.215998	-2.376432	-4.156697
H	0.595346	-0.830159	-4.499086
O	2.749398	-1.422782	-3.161042
C	-0.528094	-1.809596	-1.535028
C	-0.778200	-1.128523	-0.188129
O	-0.583858	-3.022794	-1.641116
N	0.096116	0.009204	0.048849
H	-0.669259	-1.901038	0.573114
H	-1.809799	-0.778449	-0.146327
H	-0.306724	0.931699	0.111686
C	1.449286	-0.006911	0.001533
C	2.158662	-1.367898	0.037866
O	2.123217	1.006960	-0.032878
H	1.676256	-2.100566	-0.603525
O	1.858094	-3.429068	-2.963388
H	0.967907	-3.810956	-2.909284
N	3.516384	-1.099659	-0.523650
H	4.239990	-1.608771	-0.015626
H	3.535652	-1.309845	-1.537919
H	3.672319	-0.086818	-0.387758
C	2.249118	-1.933448	1.477807
H	2.378861	-3.014475	1.403879
H	1.287629	-1.762903	1.965424
C	3.378409	-1.337400	2.280070
C	4.572393	-2.038709	2.429809
C	3.280576	-0.065729	2.850784
C	5.648896	-1.491969	3.117960
H	4.662461	-3.046036	2.031778
C	4.340993	0.490029	3.539603
H	2.359578	0.499643	2.763535
C	5.535179	-0.221258	3.673705
H	6.565424	-2.060172	3.235129
H	4.264685	1.471716	3.989579
O	6.535074	0.377428	4.359482
H	7.298039	-0.202728	4.424133

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	1.456266
N1	C8	1.355984
N1	H2	1.005675
C3	C4	1.528555
C3	H5	1.089057
C3	H6	1.086953
C4	O19	1.326667
C4	O7	1.212010
C8	C9	1.529886
C8	O10	1.219104
C9	N11	1.454307
C9	H13	1.090182
C9	H12	1.090018
N11	C15	1.354093
N11	H14	1.008576
C15	C16	1.535194
C15	O17	1.217909
C16	C25	1.549664
C16	N21	1.493540
C16	H18	1.086692
O19	H20	0.970154
N21	H23	1.035998
N21	H24	1.033745
N21	H22	1.020240
C25	C28	1.508044
C25	H27	1.091475
C25	H26	1.091292
C28	C30	1.397295
C28	C29	1.392786
C29	C31	1.389725
C29	H32	1.086853
C30	C33	1.381240
C30	H34	1.084203
C31	C35	1.391578
C31	H36	1.084715
C33	C35	1.396421
C33	H37	1.082594
C35	O38	1.352222
O38	H39	0.960665

Total SCF energy

	Value	Units
Total Energy	-1047.13068353	Eh
Nuclear Repulsion	1781.13221433	Eh
Electronic Energy	-2828.26289787	Eh
One Electron Energy	-4944.80313578	Eh
Two Electron Energy	2116.54023792	Eh
Potential Energy	-2089.11317438	Eh
Kinetic Energy	1041.98249084	Eh
Virial Ratio	2.00494077
Dispersion correction	-0.087740309	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.62348	0.83033	-0.79315
y	-1.76171	1.44350	-0.31821
z	1.59140	-2.48906	-0.89767
μ [Debye]			3.15034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13068353	Eh
Final Single Point Energy	-1047.22479279
Nuclear Repulsion	1781.13221433	Eh
Zero point vibrational energy	0.32492701	Eh
Dispersion correction	-0.087740309	Eh


Total enthalpy	-1046.87650582	Eh
Final Gibbs free energy	-1046.93907717	Eh

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