/YGG YGG-H_tc_036_OptFreq

Title:	/YGG YGG-H_tc_036_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303869
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_036_OptFreq
N	-3.302960	1.553637	0.170688
H	-4.264601	1.235627	0.168928
C	-3.123725	2.977823	0.305003
C	-4.506754	3.617844	0.414183
H	-2.553310	3.238724	1.203466
H	-2.611449	3.412289	-0.560750
O	-5.515300	2.978038	0.387337
C	-2.338039	0.627054	0.047233
C	-0.894821	1.136350	0.056456
O	-2.559292	-0.566829	-0.066259
N	-0.052878	-0.031909	-0.068474
H	-0.680023	1.668608	0.986811
H	-0.724101	1.830631	-0.769860
H	-0.572494	-0.906341	-0.073268
C	1.261660	0.007124	0.028109
C	2.009157	-1.341849	0.019455
O	1.945035	1.029744	0.128716
H	1.650411	-1.989231	-0.779158
O	-4.520818	4.950987	0.543817
H	-3.634145	5.325157	0.547017
N	3.424613	-0.927688	-0.278549
H	4.102542	-1.393414	0.320829
H	3.689041	-1.069179	-1.250970
H	3.381809	0.110119	-0.079834
C	1.956411	-2.062097	1.376615
H	2.429326	-1.422606	2.128112
H	2.548025	-2.979708	1.296976
C	0.539576	-2.369559	1.789328
C	-0.203124	-3.339479	1.121861
C	-0.079502	-1.632027	2.796903
C	-1.537870	-3.553589	1.430028
H	0.258903	-3.945730	0.347968
C	-1.407878	-1.839446	3.120405
H	0.485234	-0.879206	3.337802
C	-2.148714	-2.793452	2.424837
H	-2.105662	-4.307255	0.895650
H	-1.891591	-1.271258	3.904862
O	-3.448753	-2.935145	2.765518
H	-3.877170	-3.583419	2.200866

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	1.441690
N1	C8	1.343454
N1	H2	1.012861
C3	C4	1.527847
C3	H6	1.095772
C3	H5	1.095755
C4	O19	1.339505
C4	O7	1.194670
C8	C9	1.530472
C8	O10	1.219504
C9	N11	1.445443
C9	H12	1.093159
C9	H13	1.092689
N11	C15	1.318659
N11	H14	1.017180
C15	C16	1.542256
C15	O17	1.234048
C16	C25	1.537343
C16	N21	1.504610
C16	H18	1.088846
O19	H20	0.962394
N21	H24	1.057527
N21	H22	1.017714
N21	H23	1.017617
C25	C28	1.507410
C25	H27	1.094696
C25	H26	1.094233
C28	C30	1.393707
C28	C29	1.392071
C29	C31	1.386491
C29	H32	1.086241
C30	C33	1.382845
C30	H34	1.085467
C31	C35	1.393048
C31	H36	1.084417
C33	C35	1.393837
C33	H37	1.082677
C35	O38	1.351385
O38	H39	0.960537

Total SCF energy

	Value	Units
Total Energy	-1047.12273737	Eh
Nuclear Repulsion	1713.36711283	Eh
Electronic Energy	-2760.48985020	Eh
One Electron Energy	-4811.62268576	Eh
Two Electron Energy	2051.13283556	Eh
Potential Energy	-2089.08386570	Eh
Kinetic Energy	1041.96112833	Eh
Virial Ratio	2.00495374
Dispersion correction	-0.082445661	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.02281	-10.09217	5.93063
y	-4.22193	3.52545	-0.69648
z	-1.35296	-0.23230	-1.58526
μ [Debye]			15.70382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12273737	Eh
Final Single Point Energy	-1047.2106583
Nuclear Repulsion	1713.36711283	Eh
Zero point vibrational energy	0.32248157	Eh
Dispersion correction	-0.082445661	Eh


Total enthalpy	-1046.86501728	Eh
Final Gibbs free energy	-1046.92965886	Eh

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