/YGG YGG-H_cc_097_OptFreq

Title:	/YGG YGG-H_cc_097_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304062
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_cc_097_OptFreq
N	-1.621427	-0.176705	-3.062939
H	-1.328109	0.051346	-4.000953
C	-2.937547	0.260334	-2.662388
C	-2.921001	1.521934	-1.808845
H	-3.532407	0.442634	-3.555688
H	-3.470391	-0.510377	-2.098279
O	-1.979184	1.889502	-1.153886
C	-0.591076	-0.532894	-2.257685
C	-0.854175	-0.829450	-0.776773
O	0.547165	-0.648988	-2.669616
N	0.004307	0.010456	0.049241
H	-0.634498	-1.889961	-0.633384
H	-1.882143	-0.664830	-0.465866
H	-0.292587	0.979892	-0.005840
C	1.385949	-0.054363	0.029682
C	2.061850	-1.417003	0.264269
O	2.084042	0.927573	0.034225
H	3.055523	-1.167929	0.632873
O	-4.099076	2.142580	-1.843012
H	-4.059908	2.915674	-1.262575
N	1.371465	-2.106485	1.427531
H	1.716949	-3.075523	1.475264
H	1.566443	-1.630581	2.307447
H	0.359725	-2.111396	1.301227
C	2.209149	-2.414114	-0.889956
H	2.768038	-1.903790	-1.673861
H	1.243948	-2.662489	-1.326357
C	2.911098	-3.657900	-0.399500
C	2.187467	-4.813959	-0.098071
C	4.286745	-3.664692	-0.169460
C	2.806830	-5.941137	0.422021
H	1.121601	-4.852191	-0.308275
C	4.920940	-4.784152	0.343582
H	4.878615	-2.787262	-0.410442
C	4.181067	-5.928456	0.645564
H	2.247029	-6.841958	0.639432
H	5.994170	-4.774631	0.502151
O	4.738157	-7.052690	1.149975
H	5.690780	-6.955038	1.227460

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	1.443474
N1	C8	1.355333
N1	H2	1.008917
C3	C4	1.523300
C3	H6	1.093681
C3	H5	1.088612
C4	O19	1.332002
C4	O7	1.204615
C8	C9	1.533058
C8	O10	1.216042
C9	N11	1.457646
C9	H12	1.092475
C9	H13	1.086499
N11	C15	1.383300
N11	H14	1.015375
C15	C16	1.539045
C15	O17	1.204804
C16	C25	1.532372
C16	N21	1.518287
C16	H18	1.088712
O19	H20	0.967531
N21	H22	1.029889
N21	H24	1.019605
N21	H23	1.019192
C25	C28	1.510061
C25	H26	1.089630
C25	H27	1.088002
C28	C29	1.396773
C28	C30	1.394765
C29	C31	1.387313
C29	H32	1.087068
C30	C33	1.385138
C30	H34	1.085480
C31	C35	1.392358
C31	H36	1.082646
C33	C35	1.395721
C33	H37	1.084923
C35	O38	1.352288
O38	H39	0.960745

Total SCF energy

	Value	Units
Total Energy	-1047.10968154	Eh
Nuclear Repulsion	1684.41917514	Eh
Electronic Energy	-2731.52885668	Eh
One Electron Energy	-4753.24856229	Eh
Two Electron Energy	2021.71970561	Eh
Potential Energy	-2089.07131614	Eh
Kinetic Energy	1041.96163459	Eh
Virial Ratio	2.00494073
Dispersion correction	-0.083479049	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89400	-0.51848	-1.41248
y	-6.47811	5.55979	-0.91832
z	3.63034	-1.75700	1.87334
μ [Debye]			6.40403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10968154	Eh
Final Single Point Energy	-1047.19802877
Nuclear Repulsion	1684.41917514	Eh
Zero point vibrational energy	0.32434351	Eh
Dispersion correction	-0.083479049	Eh


Total enthalpy	-1046.85024657	Eh
Final Gibbs free energy	-1046.9148698	Eh

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