/YGG YGG-H_tc_014_OptFreq

Title:	/YGG YGG-H_tc_014_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303891
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_014_OptFreq
N	-1.035348	2.350536	2.693425
H	-0.902276	2.363350	3.692365
C	-2.016802	3.243125	2.124900
C	-3.437148	2.703838	1.993360
H	-2.080412	4.140926	2.738997
H	-1.714740	3.584598	1.133302
O	-4.356412	3.385732	1.643498
C	-0.428666	1.320859	2.064152
C	-0.674943	1.198682	0.550764
O	0.293685	0.529287	2.643018
N	0.013180	0.029383	0.046964
H	-0.304844	2.088097	0.040776
H	-1.738743	1.095380	0.343223
H	-0.445150	-0.861205	0.177840
C	1.345827	0.022608	0.049224
C	2.057196	-1.345340	-0.029494
O	2.051881	1.027076	0.093066
H	1.862291	-1.810731	-0.995385
O	-3.542228	1.392133	2.285199
H	-4.474785	1.156069	2.184855
N	3.509281	-0.954283	0.016594
H	4.042410	-1.265241	-0.790746
H	3.437990	0.105300	0.040008
H	3.965245	-1.287845	0.863636
C	1.713866	-2.304321	1.118715
H	1.813581	-1.766962	2.064996
H	2.446539	-3.118132	1.106691
C	0.318770	-2.873926	0.999181
C	-0.661308	-2.561082	1.942626
C	-0.020568	-3.715067	-0.058285
C	-1.947297	-3.060770	1.826041
H	-0.416729	-1.903343	2.768190
C	-1.304559	-4.222154	-0.187554
H	0.725727	-3.997216	-0.795301
C	-2.275495	-3.893039	0.757263
H	-2.707460	-2.824127	2.559777
H	-1.549716	-4.879370	-1.014988
O	-3.548621	-4.347748	0.692715
H	-3.659510	-4.939574	-0.055788

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	1.443325
N1	C8	1.350660
N1	H2	1.007846
C3	C4	1.524964
C3	H6	1.091381
C3	H5	1.089591
C4	O19	1.347880
C4	O7	1.196841
C8	C9	1.538156
C8	O10	1.217975
C9	N11	1.447269
C9	H12	1.090009
C9	H13	1.088768
N11	C15	1.332666
N11	H14	1.010120
C15	C16	1.543867
C15	O17	1.228572
C16	C25	1.534895
C16	N21	1.504527
C16	H18	1.089735
O19	H20	0.967191
N21	H23	1.062237
N21	H24	1.018159
N21	H22	1.016228
C25	C28	1.511632
C25	H27	1.095099
C25	H26	1.092770
C28	C29	1.395891
C28	C30	1.393163
C29	C31	1.384575
C29	H32	1.083511
C30	C33	1.386535
C30	H34	1.086166
C31	C35	1.393798
C31	H36	1.082689
C33	C35	1.394171
C33	H37	1.084750
C35	O38	1.353431
O38	H39	0.960631

Total SCF energy

	Value	Units
Total Energy	-1047.13052829	Eh
Nuclear Repulsion	1741.00479040	Eh
Electronic Energy	-2788.13531869	Eh
One Electron Energy	-4866.81041277	Eh
Two Electron Energy	2078.67509407	Eh
Potential Energy	-2089.10900006	Eh
Kinetic Energy	1041.97847177	Eh
Virial Ratio	2.00494449
Dispersion correction	-0.083604771	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.77477	-5.99737	3.77740
y	-4.70153	3.24841	-1.45312
z	-3.74229	2.05166	-1.69064
μ [Debye]			11.14877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13052829	Eh
Final Single Point Energy	-1047.21944397
Nuclear Repulsion	1741.0047904	Eh
Zero point vibrational energy	0.32370839	Eh
Dispersion correction	-0.083604771	Eh


Total enthalpy	-1046.87298916	Eh
Final Gibbs free energy	-1046.93695618	Eh

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