/YGG YGG-H_cc_060_OptFreq

Title:	/YGG YGG-H_cc_060_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304099
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_060_OptFreq
N	-3.161428	-1.713027	-0.744632
H	-4.120272	-1.426877	-0.863655
C	-2.775007	-3.021133	-1.251477
C	-2.210864	-3.943312	-0.173455
H	-3.664481	-3.490938	-1.666637
H	-2.029805	-2.941686	-2.042072
O	-1.025671	-4.101046	0.044967
C	-2.303358	-0.704258	-0.412237
C	-0.875975	-1.160267	-0.156894
O	-2.642229	0.447004	-0.264564
N	-0.009321	-0.035284	0.062275
H	-0.550015	-1.750130	-1.014646
H	-0.934968	-1.806134	0.721790
H	-0.465057	0.870146	0.094222
C	1.339948	-0.023138	-0.020283
C	2.170599	-1.326533	-0.102761
O	2.001318	0.990475	-0.042911
H	3.015116	-1.144776	0.561555
O	-3.162664	-4.557986	0.513611
H	-2.760068	-5.124442	1.187198
N	1.522987	-2.595056	0.426530
H	0.763188	-2.966539	-0.161495
H	2.232286	-3.325312	0.494169
H	1.136974	-2.458346	1.360036
C	2.675115	-1.569604	-1.530453
H	3.371248	-2.413636	-1.526371
H	3.250613	-0.683465	-1.798582
C	1.550285	-1.804654	-2.506211
C	1.119257	-3.094510	-2.813203
C	0.875714	-0.725961	-3.078022
C	0.030915	-3.311546	-3.644687
H	1.655827	-3.954651	-2.422190
C	-0.219527	-0.925801	-3.902725
H	1.206658	0.286568	-2.873408
C	-0.649533	-2.222737	-4.183531
H	-0.293078	-4.313535	-3.897188
H	-0.734196	-0.075205	-4.337080
O	-1.730485	-2.487812	-4.958503
H	-2.059675	-1.682574	-5.366955

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	1.455113
N1	C8	1.365425
N1	H2	1.007686
C3	C4	1.526697
C3	H6	1.089348
C3	H5	1.088227
C4	O19	1.325069
C4	O7	1.215430
C8	C9	1.520055
C8	O10	1.209151
C9	N11	1.436910
C9	H13	1.092113
C9	H12	1.090838
N11	C15	1.351847
N11	H14	1.014159
C15	C16	1.547780
C15	O17	1.210510
C16	C25	1.533598
C16	N21	1.519441
C16	H18	1.089752
O19	H20	0.967820
N21	H22	1.030081
N21	H23	1.020271
N21	H24	1.019377
C25	C28	1.507513
C25	H26	1.094079
C25	H27	1.090107
C28	C30	1.394845
C28	C29	1.394187
C29	C31	1.386708
C29	H32	1.086573
C30	C33	1.385505
C30	H34	1.084715
C31	C35	1.392432
C31	H36	1.082917
C33	C35	1.394919
C33	H37	1.084925
C35	O38	1.356209
O38	H39	0.961045

Total SCF energy

	Value	Units
Total Energy	-1047.10731974	Eh
Nuclear Repulsion	1843.88718325	Eh
Electronic Energy	-2890.99450299	Eh
One Electron Energy	-5070.38512780	Eh
Two Electron Energy	2179.39062481	Eh
Potential Energy	-2089.09365396	Eh
Kinetic Energy	1041.98633422	Eh
Virial Ratio	2.00491464
Dispersion correction	-0.090222167	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.86650	-5.04990	0.81660
y	-5.18798	2.48280	-2.70518
z	0.07742	1.22479	1.30221
μ [Debye]			7.90847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10731974	Eh
Final Single Point Energy	-1047.20318666
Nuclear Repulsion	1843.88718325	Eh
Zero point vibrational energy	0.32511383	Eh
Dispersion correction	-0.090222167	Eh


Total enthalpy	-1046.85470142	Eh
Final Gibbs free energy	-1046.91801813	Eh

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