/YGG YGG-H_tc_010_OptFreq

Title:	/YGG YGG-H_tc_010_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303895
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_010_OptFreq
N	0.054885	2.907363	-2.125123
H	0.464649	3.086532	-3.030047
C	-0.457468	4.041959	-1.374212
C	0.466109	4.657464	-0.310486
H	-0.689392	4.841414	-2.074973
H	-1.396759	3.790033	-0.880755
O	0.199479	5.730849	0.138843
C	0.036736	1.619711	-1.766158
C	-0.575199	1.269371	-0.395155
O	0.511340	0.737713	-2.484658
N	0.051657	0.050374	0.069401
H	-1.647048	1.104748	-0.509855
H	-0.430144	2.068911	0.328218
H	-0.447201	-0.814910	-0.045730
C	1.396744	0.030172	0.017319
C	2.067794	-1.302307	-0.312059
O	2.081741	1.040892	0.012048
H	1.350070	-2.120883	-0.363175
O	1.528874	3.959722	0.110407
H	1.617776	3.080344	-0.280113
N	2.531385	-1.034018	-1.733816
H	2.823037	-1.883163	-2.213860
H	1.767982	-0.548146	-2.254484
H	3.317185	-0.381899	-1.698913
C	3.227663	-1.639001	0.612099
H	3.933236	-0.804562	0.610154
H	3.745641	-2.527605	0.240635
C	2.688478	-1.873619	2.003571
C	2.636077	-0.836104	2.928813
C	2.180429	-3.121431	2.366439
C	2.090677	-1.034384	4.189207
H	3.031380	0.140625	2.670811
C	1.632494	-3.333151	3.618227
H	2.229680	-3.951157	1.667205
C	1.585582	-2.284606	4.536919
H	2.066260	-0.218901	4.904264
H	1.249570	-4.303066	3.909175
O	1.041474	-2.547992	5.748482
H	1.091889	-1.774343	6.315564

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	1.453850
N1	C8	1.336874
N1	H2	1.009404
C3	C4	1.537320
C3	H6	1.090520
C3	H5	1.088110
C4	O19	1.339203
C4	O7	1.193794
C8	C9	1.541704
C8	O10	1.232644
C9	N11	1.447313
C9	H12	1.090466
C9	H13	1.087922
N11	C15	1.346247
N11	H14	1.005401
C15	C16	1.527841
C15	O17	1.220985
C16	C25	1.520765
C16	N21	1.519305
C16	H18	1.089866
O19	H20	0.966289
N21	H23	1.044007
N21	H24	1.021743
N21	H22	1.018111
C25	C28	1.510616
C25	H27	1.093574
C25	H26	1.092760
C28	C30	1.395286
C28	C29	1.391135
C29	C31	1.387577
C29	H32	1.084818
C30	C33	1.382762
C30	H34	1.086186
C31	C35	1.392508
C31	H36	1.084857
C33	C35	1.394863
C33	H37	1.082597
C35	O38	1.353998
O38	H39	0.960550

Total SCF energy

	Value	Units
Total Energy	-1047.11850874	Eh
Nuclear Repulsion	1734.07604615	Eh
Electronic Energy	-2781.19455489	Eh
One Electron Energy	-4851.72528525	Eh
Two Electron Energy	2070.53073036	Eh
Potential Energy	-2089.08388378	Eh
Kinetic Energy	1041.96537504	Eh
Virial Ratio	2.00494559
Dispersion correction	-0.084054396	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.19949	-1.18153	0.01796
y	-8.03092	5.42823	-2.60269
z	-4.82715	1.57838	-3.24877
μ [Debye]			10.58098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11850874	Eh
Final Single Point Energy	-1047.20863738
Nuclear Repulsion	1734.07604615	Eh
Zero point vibrational energy	0.32442159	Eh
Dispersion correction	-0.084054396	Eh


Total enthalpy	-1046.8609473	Eh
Final Gibbs free energy	-1046.92425473	Eh

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