/YGG YGG-H_tt_080_OptFreq

Title:	/YGG YGG-H_tt_080_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303519
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_080_OptFreq
N	-1.326892	1.709062	2.700953
H	-2.151475	2.101311	2.279906
C	-1.331233	1.531253	4.145040
C	0.029573	1.663840	4.804790
H	-1.974608	2.298569	4.579058
H	-1.724306	0.551856	4.414050
O	0.445552	0.881464	5.619648
C	-0.411258	1.133602	1.907912
C	-0.715922	1.132070	0.397834
O	0.607173	0.610191	2.346968
N	-0.077677	-0.038200	-0.178131
H	-0.301747	2.029547	-0.060205
H	-1.787946	1.103201	0.206779
H	-0.440955	-0.906791	0.178783
C	1.271067	0.015803	-0.276985
C	2.101580	-1.236990	0.081230
O	1.901320	1.025245	-0.522588
H	2.780609	-1.420458	-0.752079
O	0.665234	2.784711	4.450621
H	1.489554	2.829503	4.952928
N	2.937080	-0.651315	1.195852
H	3.643207	-1.292948	1.547484
H	3.368671	0.201999	0.828304
H	2.290752	-0.366899	1.952060
C	1.443470	-2.557166	0.518491
H	2.235963	-3.309991	0.567115
H	0.785367	-2.874042	-0.294172
C	0.695924	-2.497885	1.831276
C	1.386199	-2.422769	3.040772
C	-0.695860	-2.446020	1.878566
C	0.733459	-2.162233	4.233000
H	2.461082	-2.580013	3.069346
C	-1.369626	-2.199889	3.064537
H	-1.275815	-2.609019	0.973207
C	-0.648822	-1.996900	4.238579
H	1.291298	-2.073786	5.157699
H	-2.451325	-2.150762	3.094614
O	-1.336638	-1.658733	5.355344
H	-0.735992	-1.261040	5.995767

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	1.454999
N1	C8	1.341064
N1	H2	1.005523
C3	C4	1.518105
C3	H5	1.091365
C3	H6	1.089078
C4	O19	1.336358
C4	O7	1.203804
C8	C9	1.540506
C8	O10	1.226349
C9	N11	1.452110
C9	H12	1.089406
C9	H13	1.089298
N11	C15	1.353440
N11	H14	1.006881
C15	C16	1.545173
C15	O17	1.215118
C16	C25	1.538561
C16	N21	1.511111
C16	H18	1.090479
O19	H20	0.966345
N21	H24	1.034641
N21	H23	1.024455
N21	H22	1.016835
C25	C28	1.511868
C25	H26	1.094146
C25	H27	1.092672
C28	C29	1.394633
C28	C30	1.393553
C29	C31	1.383964
C29	H32	1.086699
C30	C33	1.386026
C30	H34	1.087470
C31	C35	1.392145
C31	H36	1.083548
C33	C35	1.392529
C33	H37	1.083232
C35	O38	1.354478
O38	H39	0.963886

Total SCF energy

	Value	Units
Total Energy	-1047.12145193	Eh
Nuclear Repulsion	1877.12438704	Eh
Electronic Energy	-2924.24583897	Eh
One Electron Energy	-5138.69731088	Eh
Two Electron Energy	2214.45147192	Eh
Potential Energy	-2089.12828749	Eh
Kinetic Energy	1042.00683557	Eh
Virial Ratio	2.00490843
Dispersion correction	-0.091277483	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.61227	-0.34701	1.26526
y	-4.37623	4.19946	-0.17677
z	-5.01164	3.67975	-1.33189
μ [Debye]			4.69102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12145193	Eh
Final Single Point Energy	-1047.21947742
Nuclear Repulsion	1877.12438704	Eh
Zero point vibrational energy	0.32548828	Eh
Dispersion correction	-0.091277483	Eh


Total enthalpy	-1046.86969892	Eh
Final Gibbs free energy	-1046.93172319	Eh

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