/YGG YGG-H_cc_152_OptFreq

Title:	/YGG YGG-H_cc_152_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304010
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_152_OptFreq
N	-3.244287	-1.306506	-1.054538
H	-4.006922	-0.871425	-1.552005
C	-3.259881	-2.742792	-0.872367
C	-3.746072	-3.215334	0.499637
H	-3.918310	-3.192686	-1.616327
H	-2.275744	-3.184781	-1.025722
O	-3.643783	-4.365652	0.830983
C	-2.209005	-0.458272	-0.786744
C	-0.941456	-1.074748	-0.188042
O	-2.284482	0.734070	-0.988339
N	-0.008753	0.013072	0.019448
H	-0.539761	-1.818276	-0.878700
H	-1.180263	-1.585488	0.748040
H	-0.438068	0.933580	-0.012658
C	1.318032	0.003630	0.062823
C	2.111863	-1.320422	-0.001749
O	1.998027	1.026361	0.155643
H	1.695589	-2.035476	-0.709115
O	-4.277780	-2.295797	1.302652
H	-4.273834	-1.432421	0.869842
N	3.453399	-0.854484	-0.502358
H	4.226956	-1.337825	-0.050955
H	3.556370	-0.929193	-1.512304
H	3.422866	0.168615	-0.237912
C	2.307461	-1.959048	1.381705
H	2.750088	-1.211525	2.046160
H	3.025845	-2.778557	1.274050
C	1.018663	-2.476701	1.961425
C	0.461017	-3.662909	1.490686
C	0.341851	-1.765369	2.949053
C	-0.754617	-4.122663	1.970463
H	0.986498	-4.252270	0.744096
C	-0.872144	-2.213133	3.443197
H	0.764711	-0.844987	3.338435
C	-1.432592	-3.394279	2.953163
H	-1.176686	-5.049950	1.603249
H	-1.400723	-1.666689	4.214096
O	-2.607684	-3.791347	3.475362
H	-3.055261	-4.399266	2.872327

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	1.447877
N1	C8	1.364926
N1	H2	1.009149
C3	C4	1.530383
C3	H5	1.090601
C3	H6	1.089678
C4	O19	1.331576
C4	O7	1.201451
C8	C9	1.531394
C8	O10	1.211617
C9	N11	1.447874
C9	H13	1.092764
C9	H12	1.091422
N11	C15	1.327527
N11	H14	1.016207
C15	C16	1.545138
C15	O17	1.231660
C16	C25	1.536244
C16	N21	1.505798
C16	H18	1.088555
O19	H20	0.965794
N21	H24	1.057164
N21	H23	1.017927
N21	H22	1.017730
C25	C28	1.505005
C25	H27	1.095107
C25	H26	1.093714
C28	C29	1.392715
C28	C30	1.392651
C29	C31	1.385397
C29	H32	1.086680
C30	C33	1.385083
C30	H34	1.085141
C31	C35	1.398532
C31	H36	1.082982
C33	C35	1.396188
C33	H37	1.082720
C35	O38	1.345807
O38	H39	0.966200

Total SCF energy

	Value	Units
Total Energy	-1047.11613669	Eh
Nuclear Repulsion	1809.93354655	Eh
Electronic Energy	-2857.04968324	Eh
One Electron Energy	-5002.93568232	Eh
Two Electron Energy	2145.88599909	Eh
Potential Energy	-2089.08374520	Eh
Kinetic Energy	1041.96760851	Eh
Virial Ratio	2.00494116
Dispersion correction	-0.088002722	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.87135	-7.80336	4.06799
y	-2.14643	2.23343	0.08700
z	-4.40635	1.41367	-2.99267
μ [Debye]			12.83853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11613669	Eh
Final Single Point Energy	-1047.21040544
Nuclear Repulsion	1809.93354655	Eh
Zero point vibrational energy	0.32414926	Eh
Dispersion correction	-0.088002722	Eh


Total enthalpy	-1046.86356585	Eh
Final Gibbs free energy	-1046.92619427	Eh

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