/YGG YGG-H_tc_054_OptFreq

Title:	/YGG YGG-H_tc_054_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303626
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_054_OptFreq
N	-0.987556	2.391584	2.644116
H	-0.803281	2.500924	3.629633
C	-1.797471	3.400412	1.989957
C	-2.382098	4.420500	2.950485
H	-1.222490	3.974807	1.257550
H	-2.649465	2.960608	1.466652
O	-3.134469	5.279276	2.594923
C	-0.403656	1.338262	2.042956
C	-0.668954	1.187305	0.534773
O	0.294545	0.533151	2.635975
N	0.018647	0.014095	0.039547
H	-0.317676	2.071457	0.002740
H	-1.736069	1.078121	0.341592
H	-0.435731	-0.877092	0.180405
C	1.351586	0.012799	0.043661
C	2.069802	-1.351941	-0.020951
O	2.052012	1.021536	0.080580
H	1.882466	-1.825536	-0.984348
O	-1.957640	4.260462	4.216589
H	-2.367496	4.951276	4.754777
N	3.520022	-0.954018	0.029948
H	4.059700	-1.272312	-0.770164
H	3.445426	0.104956	0.041353
H	3.971415	-1.276327	0.883821
C	1.724810	-2.303518	1.132767
H	1.813301	-1.757279	2.075085
H	2.463440	-3.112046	1.133079
C	0.335010	-2.884536	1.007342
C	-0.653423	-2.575021	1.943321
C	0.009680	-3.735153	-0.046887
C	-1.933910	-3.087990	1.822779
H	-0.418714	-1.910404	2.766444
C	-1.268557	-4.255378	-0.180205
H	0.762892	-4.014936	-0.777773
C	-2.247918	-3.930396	0.757405
H	-2.701013	-2.855078	2.550560
H	-1.502690	-4.920106	-1.004821
O	-3.515321	-4.398965	0.689592
H	-3.617663	-4.993601	-0.057889

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	1.449697
N1	C8	1.346039
N1	H2	1.008542
C3	C4	1.518217
C3	H5	1.094053
C3	H6	1.092323
C4	O19	1.344915
C4	O7	1.195819
C8	C9	1.538762
C8	O10	1.219574
C9	N11	1.447227
C9	H12	1.090037
C9	H13	1.089942
N11	C15	1.332946
N11	H14	1.010205
C15	C16	1.543543
C15	O17	1.228621
C16	C25	1.534791
C16	N21	1.504683
C16	H18	1.089734
O19	H20	0.966878
N21	H23	1.061659
N21	H24	1.018203
N21	H22	1.016239
C25	C28	1.511574
C25	H27	1.095122
C25	H26	1.092781
C28	C29	1.396014
C28	C30	1.393122
C29	C31	1.384671
C29	H32	1.083668
C30	C33	1.386469
C30	H34	1.086187
C31	C35	1.394012
C31	H36	1.082756
C33	C35	1.394229
C33	H37	1.084746
C35	O38	1.352947
O38	H39	0.960622

Total SCF energy

	Value	Units
Total Energy	-1047.13010048	Eh
Nuclear Repulsion	1697.04281178	Eh
Electronic Energy	-2744.17291226	Eh
One Electron Energy	-4778.99122455	Eh
Two Electron Energy	2034.81831229	Eh
Potential Energy	-2089.10075896	Eh
Kinetic Energy	1041.97065848	Eh
Virial Ratio	2.00495162
Dispersion correction	-0.082540634	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.20129	-4.69053	3.51077
y	-7.55947	5.75463	-1.80483
z	-5.60049	3.69868	-1.90180
μ [Debye]			11.13753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13010048	Eh
Final Single Point Energy	-1047.21781441
Nuclear Repulsion	1697.04281178	Eh
Zero point vibrational energy	0.32330946	Eh
Dispersion correction	-0.082540634	Eh


Total enthalpy	-1046.87159003	Eh
Final Gibbs free energy	-1046.93608183	Eh

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