/YGG YGG-H_tc_015_OptFreq

Title:	/YGG YGG-H_tc_015_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303890
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_tc_015_OptFreq
N	-0.979543	2.029962	1.952466
H	-1.636960	1.826778	2.690792
C	0.319718	2.490415	2.354004
C	1.240449	1.374794	2.841559
H	0.831319	2.994618	1.532467
H	0.206961	3.226724	3.154224
O	0.940255	0.207783	2.839936
C	-1.329296	1.442685	0.770764
C	-0.379928	1.526722	-0.429072
O	-2.371011	0.832353	0.649256
N	0.295284	0.238777	-0.538468
H	0.376408	2.302973	-0.370135
H	-0.996500	1.690860	-1.310438
H	-0.294234	-0.563710	-0.675285
C	1.528236	0.064977	-0.058371
C	2.056761	-1.371967	0.111189
O	2.279426	0.977960	0.264353
H	2.792079	-1.521896	-0.682592
O	2.450032	1.751809	3.265680
H	2.586285	2.702575	3.184481
N	2.830479	-1.275240	1.396048
H	3.405239	-2.095511	1.570981
H	3.404274	-0.426831	1.340184
H	2.170629	-1.127387	2.181320
C	1.081077	-2.556946	0.146919
H	1.676412	-3.468569	0.044575
H	0.468484	-2.515984	-0.756735
C	0.231144	-2.642364	1.392841
C	0.740292	-3.253464	2.541570
C	-1.054076	-2.114199	1.451852
C	0.018901	-3.295570	3.720648
H	1.710894	-3.742989	2.511831
C	-1.793829	-2.150098	2.622697
H	-1.520909	-1.670519	0.580685
C	-1.254283	-2.730177	3.766975
H	0.413020	-3.778288	4.605852
H	-2.792068	-1.725813	2.637799
O	-1.918365	-2.792220	4.945476
H	-2.806948	-2.440597	4.848301

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	1.435733
N1	C8	1.365152
N1	H2	1.009260
C3	C4	1.526455
C3	H6	1.093260
C3	H5	1.091274
C4	O19	1.336080
C4	O7	1.205004
C8	C9	1.532308
C8	O10	1.213441
C9	N11	1.458314
C9	H13	1.088076
C9	H12	1.085395
N11	C15	1.334492
N11	H14	1.005105
C15	C16	1.540421
C15	O17	1.225551
C16	C25	1.535386
C16	N21	1.502950
C16	H18	1.092364
O19	H20	0.963906
N21	H24	1.036299
N21	H23	1.025748
N21	H22	1.016757
C25	C28	1.510630
C25	H26	1.093597
C25	H27	1.092492
C28	C29	1.397231
C28	C30	1.390766
C29	C31	1.382897
C29	H32	1.087468
C30	C33	1.385425
C30	H34	1.083382
C31	C35	1.393848
C31	H36	1.082558
C33	C35	1.391752
C33	H37	1.084770
C35	O38	1.354149
O38	H39	0.960553

Total SCF energy

	Value	Units
Total Energy	-1047.12143113	Eh
Nuclear Repulsion	1877.18464280	Eh
Electronic Energy	-2924.30607393	Eh
One Electron Energy	-5138.29734073	Eh
Two Electron Energy	2213.99126680	Eh
Potential Energy	-2089.12169263	Eh
Kinetic Energy	1042.00026150	Eh
Virial Ratio	2.00491475
Dispersion correction	-0.089877368	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.87656	-2.35632	2.52024
y	-1.67675	2.34707	0.67032
z	-3.79513	3.18507	-0.61006
μ [Debye]			6.80762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12143113	Eh
Final Single Point Energy	-1047.21915968
Nuclear Repulsion	1877.1846428	Eh
Zero point vibrational energy	0.32491913	Eh
Dispersion correction	-0.089877368	Eh


Total enthalpy	-1046.86925455	Eh
Final Gibbs free energy	-1046.93179215	Eh

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