/YGG YGG-H_tt_089_OptFreq

Title:	/YGG YGG-H_tt_089_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303510
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_tt_089_OptFreq
N	0.323768	2.494271	-1.868753
H	1.155223	2.455350	-1.299229
C	0.406725	3.031756	-3.221233
C	0.434175	1.884543	-4.235320
H	-0.442906	3.692561	-3.401600
H	1.331578	3.593388	-3.316723
O	1.444283	1.482555	-4.740772
C	-0.802329	1.925310	-1.405828
C	-0.712390	1.316290	-0.007910
O	-1.837423	1.843403	-2.057314
N	-0.002190	0.035244	-0.028665
H	-1.726617	1.146890	0.345122
H	-0.189460	1.978350	0.680701
H	-0.471054	-0.722237	-0.506580
C	1.358605	0.019272	-0.006519
C	2.044729	-1.351787	0.018236
O	2.053855	1.010154	0.058762
H	2.984043	-1.196223	0.546510
O	-0.753106	1.307718	-4.472656
H	-1.410359	1.641445	-3.831328
N	1.232290	-2.330103	0.842943
H	1.822755	-3.084727	1.193586
H	0.776361	-1.874489	1.633878
H	0.512781	-2.755667	0.238397
C	2.290384	-1.963435	-1.372473
H	2.959738	-2.820609	-1.258260
H	2.830949	-1.215554	-1.954463
C	1.007866	-2.367163	-2.055684
C	0.422085	-3.615326	-1.812318
C	0.355721	-1.493249	-2.925134
C	-0.794209	-3.965457	-2.378758
H	0.951711	-4.361440	-1.222580
C	-0.854000	-1.833023	-3.507677
H	0.813911	-0.545605	-3.184498
C	-1.441960	-3.066759	-3.225514
H	-1.237214	-4.938000	-2.205512
H	-1.323362	-1.140062	-4.196358
O	-2.620452	-3.456539	-3.754086
H	-2.956847	-2.793285	-4.363240

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	1.457729
N1	C8	1.343916
N1	H2	1.008558
C3	C4	1.531412
C3	H5	1.091361
C3	H6	1.086233
C4	O19	1.341153
C4	O7	1.198914
C8	C9	1.527471
C8	O10	1.225791
C9	N11	1.464887
C9	H13	1.089020
C9	H12	1.087191
N11	C15	1.361069
N11	H14	1.010947
C15	C16	1.533356
C15	O17	1.212222
C16	C25	1.539003
C16	N21	1.515685
C16	H18	1.088845
O19	H20	0.977065
N21	H24	1.031636
N21	H22	1.020322
N21	H23	1.020311
C25	C28	1.508186
C25	H26	1.093539
C25	H27	1.090985
C28	C29	1.400099
C28	C30	1.394619
C29	C31	1.386657
C29	H32	1.088568
C30	C33	1.385001
C30	H34	1.084083
C31	C35	1.394358
C31	H36	1.082639
C33	C35	1.395499
C33	H37	1.083871
C35	O38	1.349133
O38	H39	0.961320

Total SCF energy

	Value	Units
Total Energy	-1047.11029068	Eh
Nuclear Repulsion	1817.64147696	Eh
Electronic Energy	-2864.75176764	Eh
One Electron Energy	-5018.26646625	Eh
Two Electron Energy	2153.51469861	Eh
Potential Energy	-2089.07664727	Eh
Kinetic Energy	1041.96635658	Eh
Virial Ratio	2.00493676
Dispersion correction	-0.087421724	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.36750	-2.49518	0.87232
y	-5.62430	3.28759	-2.33671
z	9.34502	-4.81922	4.52580
μ [Debye]			13.13499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11029068	Eh
Final Single Point Energy	-1047.2037371
Nuclear Repulsion	1817.64147696	Eh
Zero point vibrational energy	0.3250676	Eh
Dispersion correction	-0.087421724	Eh


Total enthalpy	-1046.85564671	Eh
Final Gibbs free energy	-1046.91866086	Eh

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