/YGG YGG-H_ct_012_OptFreq

Title:	/YGG YGG-H_ct_012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303997
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_012_OptFreq
N	-1.794500	-1.244473	-2.023387
H	-1.512998	-0.275579	-2.039475
C	-2.254379	-1.782657	-3.283755
C	-1.794246	-0.874027	-4.400466
H	-1.855806	-2.785123	-3.429469
H	-3.345204	-1.855753	-3.319067
O	-1.304664	0.212288	-4.223212
C	-1.426449	-2.046270	-1.010733
C	-0.948377	-1.348295	0.267710
O	-1.510367	-3.261513	-1.014311
N	-0.149546	-0.145935	0.120946
H	-0.435214	-2.114700	0.847307
H	-1.839965	-1.086301	0.840514
H	-0.618586	0.744090	0.206989
C	1.197491	-0.011251	0.072287
C	2.128874	-1.246111	0.011397
O	1.745705	1.069674	0.134255
H	3.093538	-0.808555	-0.238975
O	-2.006235	-1.424168	-5.595259
H	-1.644826	-0.835307	-6.272195
N	2.307929	-1.733822	1.442062
H	3.046584	-2.438150	1.486145
H	2.568952	-0.954720	2.051354
H	1.454480	-2.158643	1.807451
C	1.841680	-2.424198	-0.904884
H	0.958375	-2.981772	-0.586763
H	2.691861	-3.113555	-0.819990
C	1.675217	-2.009008	-2.353412
C	2.136769	-0.795924	-2.854135
C	1.060309	-2.900943	-3.232818
C	1.966356	-0.465162	-4.191280
H	2.626188	-0.065859	-2.219937
C	0.898574	-2.589265	-4.569924
H	0.688517	-3.849786	-2.861342
C	1.336295	-1.356148	-5.049001
H	2.302906	0.499111	-4.555591
H	0.414700	-3.277716	-5.251235
O	1.085268	-1.067095	-6.353552
H	1.472445	-0.218003	-6.582539

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	1.445565
N1	C8	1.343059
N1	H2	1.009088
C3	C4	1.511415
C3	H6	1.093841
C3	H5	1.088591
C4	O19	1.332338
C4	O7	1.204653
C8	C9	1.533016
C8	O10	1.218142
C9	N11	1.450979
C9	H13	1.091638
C9	H12	1.089333
N11	C15	1.354628
N11	H14	1.009726
C15	C16	1.547922
C15	O17	1.213580
C16	N21	1.522079
C16	C25	1.519849
C16	H18	1.088448
O19	H20	0.967273
N21	H23	1.022922
N21	H22	1.021583
N21	H24	1.020959
C25	C28	1.516023
C25	H27	1.097829
C25	H26	1.091933
C28	C30	1.395355
C28	C29	1.391160
C29	C31	1.387948
C29	H32	1.083851
C30	C33	1.382445
C30	H34	1.084678
C31	C35	1.387991
C31	H36	1.084348
C33	C35	1.393446
C33	H37	1.082720
C35	O38	1.359566
O38	H39	0.960884

Total SCF energy

	Value	Units
Total Energy	-1047.10514943	Eh
Nuclear Repulsion	1851.38729166	Eh
Electronic Energy	-2898.49244110	Eh
One Electron Energy	-5086.74512008	Eh
Two Electron Energy	2188.25267898	Eh
Potential Energy	-2089.98858487	Eh
Kinetic Energy	1042.88343543	Eh
Virial Ratio	2.00404812
Dispersion correction	-0.089488484	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.98682	-2.82320	2.16362
y	-4.09572	3.76548	-0.33025
z	10.18718	-5.73937	4.44781
μ [Debye]			12.60008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10514943	Eh
Final Single Point Energy	-1047.19464049
Nuclear Repulsion	1851.38729166	Eh
Zero point vibrational energy	0.32444694	Eh
Dispersion correction	-0.089488484	Eh


Total enthalpy	-1046.84868867	Eh
Final Gibbs free energy	-1046.91654351	Eh

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