/YGG YGG-H_ct_009_OptFreq

Title:	/YGG YGG-H_ct_009_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304000
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_ct_009_OptFreq
N	-1.442823	-1.202513	-2.197197
H	-1.101900	-0.253354	-2.230404
C	-1.634815	-1.839625	-3.476152
C	-1.012836	-0.965433	-4.549195
H	-1.163743	-2.825120	-3.470720
H	-2.697274	-1.980117	-3.701458
O	-0.560430	0.122944	-4.326311
C	-1.394068	-1.923634	-1.063100
C	-1.095823	-1.145729	0.216636
O	-1.626003	-3.115424	-0.991919
N	-0.154706	-0.028865	0.123132
H	-0.790024	-1.867051	0.970526
H	-2.042915	-0.727648	0.561274
H	-0.546758	0.886542	0.297814
C	1.163030	-0.030988	0.403318
C	2.114330	-1.223307	0.112555
O	1.735711	0.952682	0.851145
H	2.761751	-0.824032	-0.668497
O	-0.996373	-1.481709	-5.786920
H	-1.360240	-2.373927	-5.804010
N	3.006642	-1.223989	1.334674
H	3.919177	-1.631713	1.137012
H	3.104149	-0.226918	1.592110
H	2.589489	-1.732331	2.114825
C	1.699037	-2.637497	-0.275572
H	0.781809	-2.951529	0.222434
H	2.480635	-3.314007	0.089767
C	1.578010	-2.864007	-1.774938
C	1.833589	-1.897478	-2.737263
C	1.217933	-4.143929	-2.207284
C	1.755143	-2.193180	-4.094782
H	2.075107	-0.873062	-2.478462
C	1.130437	-4.452321	-3.549637
H	0.986968	-4.910794	-1.476117
C	1.399594	-3.469767	-4.504726
H	1.940244	-1.413751	-4.825185
H	0.847955	-5.444652	-3.878059
O	1.256352	-3.811317	-5.810581
H	1.482667	-3.066891	-6.375344

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	1.441700
N1	C8	1.344830
N1	H2	1.009076
C3	C4	1.517396
C3	H6	1.095135
C3	H5	1.092309
C4	O19	1.341184
C4	O7	1.199547
C8	C9	1.527027
C8	O10	1.216234
C9	N11	1.463499
C9	H13	1.091123
C9	H12	1.087276
N11	C15	1.347196
N11	H14	1.011033
C15	C16	1.552784
C15	O17	1.223160
C16	C25	1.524154
C16	N21	1.513207
C16	H18	1.090237
O19	H20	0.963714
N21	H23	1.034375
N21	H24	1.020325
N21	H22	1.018837
C25	C28	1.521201
C25	H27	1.096373
C25	H26	1.089924
C28	C30	1.398134
C28	C29	1.387648
C29	C31	1.391564
C29	H32	1.083853
C30	C33	1.380099
C30	H34	1.084450
C31	C35	1.387135
C31	H36	1.084094
C33	C35	1.396443
C33	H37	1.082764
C35	O38	1.357362
O38	H39	0.961429

Total SCF energy

	Value	Units
Total Energy	-1047.09279396	Eh
Nuclear Repulsion	1843.42315135	Eh
Electronic Energy	-2890.51594531	Eh
One Electron Energy	-5070.69031527	Eh
Two Electron Energy	2180.17436996	Eh
Potential Energy	-2089.05607244	Eh
Kinetic Energy	1041.96327847	Eh
Virial Ratio	2.00492293
Dispersion correction	-0.089170575	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.70521	-2.37632	2.32889
y	-2.89946	2.97460	0.07514
z	9.42074	-5.39450	4.02624
μ [Debye]			11.82413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.09279396	Eh
Final Single Point Energy	-1047.18942623
Nuclear Repulsion	1843.42315135	Eh
Zero point vibrational energy	0.32449351	Eh
Dispersion correction	-0.089170575	Eh


Total enthalpy	-1046.83993222	Eh
Final Gibbs free energy	-1046.90362215	Eh

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