/YGG YGG-H_tt_044_OptFreq

Title:	/YGG YGG-H_tt_044_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303554
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_044_OptFreq
N	-0.233026	3.023142	1.975531
H	0.568396	3.581469	1.738085
C	-0.944295	3.318195	3.216508
C	-0.708594	2.236401	4.278285
H	-0.572840	4.260250	3.609862
H	-2.011864	3.408634	3.006270
O	0.042288	2.400075	5.207113
C	-0.620546	2.039758	1.150029
C	0.149392	1.875306	-0.156599
O	-1.546465	1.274372	1.402118
N	0.411605	0.453427	-0.327124
H	1.099423	2.405473	-0.167044
H	-0.473289	2.250877	-0.970838
H	-0.355190	-0.150237	-0.070874
C	1.655652	-0.027006	-0.335634
C	1.823108	-1.551868	-0.156344
O	2.670893	0.647131	-0.472080
H	1.696378	-2.014826	-1.136472
O	-1.377491	1.103004	4.108444
H	-1.766891	1.074970	3.212965
N	3.270563	-1.701843	0.220685
H	3.717039	-2.509503	-0.206132
H	3.713038	-0.812378	-0.091873
H	3.350064	-1.766056	1.240642
C	0.928954	-2.228077	0.872628
H	1.121336	-3.304535	0.837040
H	-0.105825	-2.122559	0.531999
C	1.067823	-1.723702	2.297111
C	1.654036	-0.507291	2.643765
C	0.493763	-2.482630	3.322087
C	1.616830	-0.032871	3.947508
H	2.143465	0.127753	1.914867
C	0.431068	-2.013110	4.618941
H	0.048128	-3.444605	3.089380
C	0.948630	-0.753912	4.932714
H	2.069434	0.919241	4.195147
H	-0.055957	-2.585855	5.397942
O	0.778853	-0.284046	6.181723
H	0.733947	0.683540	6.155712

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	1.460474
N1	C8	1.341145
N1	H2	1.005180
C3	C4	1.534016
C3	H6	1.091825
C3	H5	1.086358
C4	O19	1.326973
C4	O7	1.205543
C8	C9	1.525492
C8	O10	1.227473
C9	N11	1.455876
C9	H13	1.091682
C9	H12	1.088000
N11	C15	1.333620
N11	H14	1.008984
C15	C16	1.544471
C15	O17	1.226292
C16	C25	1.521694
C16	N21	1.503253
C16	H18	1.091348
O19	H20	0.976883
N21	H23	1.041453
N21	H24	1.025064
N21	H22	1.016773
C25	C28	1.517508
C25	H27	1.094500
C25	H26	1.094093
C28	C30	1.398604
C28	C29	1.394084
C29	C31	1.387878
C29	H32	1.083565
C30	C33	1.380656
C30	H34	1.085421
C31	C35	1.391769
C31	H36	1.082909
C33	C35	1.397105
C33	H37	1.082623
C35	O38	1.345222
O38	H39	0.968977

Total SCF energy

	Value	Units
Total Energy	-1047.13129227	Eh
Nuclear Repulsion	1841.78426505	Eh
Electronic Energy	-2888.91555731	Eh
One Electron Energy	-5066.94079874	Eh
Two Electron Energy	2178.02524143	Eh
Potential Energy	-2090.01726615	Eh
Kinetic Energy	1042.88597388	Eh
Virial Ratio	2.00407074
Dispersion correction	-0.088444825	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.02633	-2.02745	1.99888
y	-4.77576	3.51869	-1.25707
z	-8.96072	4.74410	-4.21661
μ [Debye]			12.28390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13129227	Eh
Final Single Point Energy	-1047.22031481
Nuclear Repulsion	1841.78426505	Eh
Zero point vibrational energy	0.32556557	Eh
Dispersion correction	-0.088444825	Eh


Total enthalpy	-1046.87305374	Eh
Final Gibbs free energy	-1046.93915203	Eh

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