/YGG YGG-H_cc_093_OptFreq

Title:	/YGG YGG-H_cc_093_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304066
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_093_OptFreq
N	-1.410998	-2.309014	1.749269
H	-1.344030	-3.128882	2.339562
C	-2.262221	-1.250511	2.242475
C	-2.655298	-1.580506	3.670722
H	-1.755170	-0.282859	2.250026
H	-3.183396	-1.144625	1.661342
O	-2.312161	-2.575038	4.248245
C	-0.763479	-2.351896	0.569010
C	-0.838295	-1.110210	-0.323739
O	-0.101670	-3.311567	0.209967
N	0.022442	-0.013024	0.128012
H	-1.853597	-0.717849	-0.359222
H	-0.570271	-1.432730	-1.330092
H	-0.381289	0.912147	0.119485
C	1.370617	0.014024	0.082213
C	2.140188	-1.312362	0.098938
O	2.013841	1.054361	0.083530
H	1.703046	-2.046429	-0.575017
O	-3.429631	-0.622928	4.185304
H	-3.670372	-0.877423	5.086887
N	3.509745	-0.935809	-0.385527
H	4.226759	-1.305171	0.249515
H	3.692591	-1.225676	-1.342595
H	3.521495	0.103915	-0.316198
C	2.229888	-1.912071	1.533663
H	2.274321	-2.995940	1.435967
H	1.298112	-1.686060	2.050690
C	3.413128	-1.401306	2.315980
C	4.562969	-2.180148	2.433896
C	3.414134	-0.127803	2.894907
C	5.687322	-1.710881	3.104414
H	4.577307	-3.185556	2.022971
C	4.523119	0.351166	3.564188
H	2.531736	0.498609	2.826536
C	5.669372	-0.440573	3.671754
H	6.566246	-2.339568	3.198606
H	4.522558	1.332797	4.020906
O	6.719073	0.085035	4.341707
H	7.441138	-0.546621	4.393697

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	1.445082
N1	C8	1.346897
N1	H2	1.012479
C3	C4	1.517661
C3	H6	1.094299
C3	H5	1.092478
C4	O19	1.334669
C4	O7	1.200154
C8	C9	1.531138
C8	O10	1.219783
C9	N11	1.465866
C9	H13	1.090230
C9	H12	1.089057
N11	C15	1.349224
N11	H14	1.009462
C15	C16	1.533564
C15	O17	1.223127
C16	C25	1.557605
C16	N21	1.500728
C16	H18	1.088192
O19	H20	0.967252
N21	H24	1.042099
N21	H22	1.026555
N21	H23	1.016580
C25	C28	1.507633
C25	H27	1.089314
C25	H26	1.089170
C28	C30	1.398917
C28	C29	1.393784
C29	C31	1.390675
C29	H32	1.086237
C30	C33	1.381013
C30	H34	1.084294
C31	C35	1.391359
C31	H36	1.084724
C33	C35	1.397253
C33	H37	1.082678
C35	O38	1.351656
O38	H39	0.960765

Total SCF energy

	Value	Units
Total Energy	-1047.12275897	Eh
Nuclear Repulsion	1719.84147653	Eh
Electronic Energy	-2766.96423550	Eh
One Electron Energy	-4823.59418557	Eh
Two Electron Energy	2056.62995008	Eh
Potential Energy	-2089.08924660	Eh
Kinetic Energy	1041.96648763	Eh
Virial Ratio	2.00494860
Dispersion correction	-0.083922655	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.52949	-2.71426	0.81523
y	0.10414	0.37241	0.47655
z	-6.35533	4.14507	-2.21027
μ [Debye]			6.10930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12275897	Eh
Final Single Point Energy	-1047.21197582
Nuclear Repulsion	1719.84147653	Eh
Zero point vibrational energy	0.32410826	Eh
Dispersion correction	-0.083922655	Eh


Total enthalpy	-1046.86467054	Eh
Final Gibbs free energy	-1046.92894227	Eh

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