/YGG YGG-H_cc_001_OptFreq

Title:	/YGG YGG-H_cc_001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304155
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_001_OptFreq
N	-1.629849	-1.073313	3.113302
H	-2.143576	-0.557963	3.813248
C	-0.681072	-2.062222	3.584099
C	0.685380	-1.425965	3.808395
H	-1.045719	-2.467123	4.527052
H	-0.577571	-2.884540	2.879430
O	1.611135	-1.497442	3.023735
C	-1.624148	-0.463385	1.888407
C	-0.841142	-1.114215	0.746829
O	-2.227349	0.565773	1.682737
N	0.049485	-0.091888	0.219305
H	-1.560563	-1.431197	-0.010233
H	-0.273287	-1.975641	1.061166
H	-0.340475	0.843796	0.247874
C	1.384419	-0.107452	0.132500
C	2.223922	-1.391511	-0.111755
O	2.061378	0.913678	0.147130
H	2.637609	-1.213127	-1.106006
O	0.734904	-0.736470	4.936325
H	1.591691	-0.294170	5.017211
N	3.378693	-1.191656	0.833520
H	4.183699	-1.766768	0.597019
H	3.609734	-0.189495	0.768355
H	3.064951	-1.392323	1.791996
C	1.737549	-2.831831	-0.034268
H	1.444963	-3.073255	0.989118
H	2.606969	-3.463851	-0.255362
C	0.621608	-3.177848	-0.997942
C	0.372309	-2.457025	-2.163624
C	-0.194838	-4.268482	-0.713101
C	-0.665030	-2.803720	-3.013775
H	0.977063	-1.598991	-2.434164
C	-1.233533	-4.632553	-1.555437
H	-0.020033	-4.852105	0.185788
C	-1.474853	-3.895784	-2.713532
H	-0.859223	-2.239145	-3.916834
H	-1.855468	-5.487992	-1.313804
O	-2.474442	-4.186175	-3.578932
H	-2.954408	-4.967202	-3.292354

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	1.449058
N1	C8	1.368361
N1	H2	1.009666
C3	C4	1.523917
C3	H5	1.089070
C3	H6	1.087878
C4	O19	1.322907
C4	O7	1.215657
C8	C9	1.529666
C8	O10	1.210503
C9	N11	1.454871
C9	H12	1.091415
C9	H13	1.078574
N11	C15	1.337844
N11	H14	1.014095
C15	C16	1.553458
C15	O17	1.225232
C16	C25	1.522197
C16	N21	1.505650
C16	H18	1.091555
O19	H20	0.967603
N21	H23	1.030511
N21	H24	1.028289
N21	H22	1.017212
C25	C28	1.514503
C25	H27	1.097371
C25	H26	1.091426
C28	C29	1.393036
C28	C30	1.391834
C29	C31	1.385289
C29	H32	1.084039
C30	C33	1.385989
C30	H34	1.085898
C31	C35	1.392323
C31	H36	1.082576
C33	C35	1.393646
C33	H37	1.084880
C35	O38	1.353670
O38	H39	0.960467

Total SCF energy

	Value	Units
Total Energy	-1047.11226903	Eh
Nuclear Repulsion	1780.35813461	Eh
Electronic Energy	-2827.47040364	Eh
One Electron Energy	-4944.21542283	Eh
Two Electron Energy	2116.74501919	Eh
Potential Energy	-2089.10009329	Eh
Kinetic Energy	1041.98782426	Eh
Virial Ratio	2.00491795
Dispersion correction	-0.086057582	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.08993	-3.14206	2.94787
y	-6.93025	5.34515	-1.58510
z	0.27178	1.76866	2.04044
μ [Debye]			9.96369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11226903	Eh
Final Single Point Energy	-1047.20333148
Nuclear Repulsion	1780.35813461	Eh
Zero point vibrational energy	0.32525284	Eh
Dispersion correction	-0.086057582	Eh


Total enthalpy	-1046.8548551	Eh
Final Gibbs free energy	-1046.91862932	Eh

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