/YGG YGG-H_ct_104_OptFreq

Title:	/YGG YGG-H_ct_104_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303907
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_ct_104_OptFreq
N	-1.150453	-2.991851	-1.939393
H	-1.829116	-3.333224	-1.280239
C	-0.736901	-3.850258	-3.029595
C	0.616711	-4.516523	-2.819281
H	-1.475809	-4.640549	-3.162986
H	-0.675740	-3.289920	-3.961061
O	1.237730	-5.035422	-3.698047
C	-0.427110	-1.902621	-1.639842
C	-0.754553	-1.238921	-0.295965
O	0.479397	-1.504781	-2.362596
N	0.077251	-0.093442	-0.013630
H	-0.666227	-1.998242	0.486828
H	-1.795117	-0.913156	-0.295296
H	-0.342401	0.821282	-0.085374
C	1.427038	-0.072578	-0.103118
C	2.192407	-1.400875	-0.102278
O	2.083254	0.947134	-0.186978
H	1.567193	-2.282262	-0.204751
O	1.039187	-4.488258	-1.529441
H	1.854835	-5.007731	-1.491375
N	3.013727	-1.324808	-1.353155
H	3.742256	-2.042391	-1.346292
H	2.373757	-1.435292	-2.151499
H	3.438201	-0.392560	-1.389745
C	3.117920	-1.558504	1.105958
H	2.491464	-1.640507	1.996753
H	3.722216	-0.656378	1.217682
C	3.982167	-2.784423	0.926958
C	5.325834	-2.675775	0.582299
C	3.428073	-4.064546	1.028214
C	6.101611	-3.804249	0.336670
H	5.790721	-1.696049	0.524686
C	4.184671	-5.195750	0.787703
H	2.388399	-4.179651	1.320299
C	5.531616	-5.069072	0.436181
H	7.150515	-3.696986	0.081904
H	3.764331	-6.188850	0.890288
O	6.218263	-6.212172	0.214530
H	7.140181	-6.024355	0.019585

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	1.447905
N1	C8	1.341409
N1	H2	1.005785
C3	C4	1.523288
C3	H5	1.090109
C3	H6	1.088737
C4	O19	1.357561
C4	O7	1.194634
C8	C9	1.534184
C8	O10	1.225726
C9	N11	1.443514
C9	H12	1.094137
C9	H13	1.090365
N11	C15	1.352911
N11	H14	1.008947
C15	C16	1.533024
C15	O17	1.215510
C16	C25	1.530116
C16	N21	1.498348
C16	H18	1.085466
O19	H20	0.967772
N21	H23	1.029136
N21	H24	1.024989
N21	H22	1.022608
C25	C28	1.510576
C25	H26	1.092102
C25	H27	1.091553
C28	C30	1.398566
C28	C29	1.391415
C29	C31	1.391265
C29	H32	1.085957
C30	C33	1.381994
C30	H34	1.086041
C31	C35	1.390890
C31	H36	1.084717
C33	C35	1.397811
C33	H37	1.083262
C35	O38	1.351773
O38	H39	0.960839

Total SCF energy

	Value	Units
Total Energy	-1047.13632154	Eh
Nuclear Repulsion	1787.88464025	Eh
Electronic Energy	-2835.02096179	Eh
One Electron Energy	-4958.59464404	Eh
Two Electron Energy	2123.57368225	Eh
Potential Energy	-2089.13522598	Eh
Kinetic Energy	1041.99890444	Eh
Virial Ratio	2.00493035
Dispersion correction	-0.085241765	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89283	-0.16271	-1.05553
y	1.66931	-1.16521	0.50410
z	3.59888	-3.13536	0.46352
μ [Debye]			3.19813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13632154	Eh
Final Single Point Energy	-1047.22875716
Nuclear Repulsion	1787.88464025	Eh
Zero point vibrational energy	0.32462659	Eh
Dispersion correction	-0.085241765	Eh


Total enthalpy	-1046.88024406	Eh
Final Gibbs free energy	-1046.94363984	Eh

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