/YGG YGG-H_ct_096_OptFreq

Title:	/YGG YGG-H_ct_096_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303915
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_ct_096_OptFreq
N	-1.471064	-2.838709	-2.001761
H	-2.146513	-3.162095	-1.329963
C	-0.986731	-3.777476	-2.978457
C	0.275924	-4.484376	-2.484007
H	-1.756471	-4.522179	-3.188352
H	-0.749834	-3.261354	-3.911316
O	0.758820	-4.297092	-1.390876
C	-0.674001	-1.784593	-1.679695
C	-0.987337	-1.111097	-0.346216
O	0.260860	-1.439315	-2.371576
N	-0.059544	-0.063861	0.008271
H	-1.064409	-1.888225	0.423418
H	-1.982411	-0.666273	-0.399890
H	-0.433179	0.870956	-0.069916
C	1.315140	0.009545	-0.133715
C	2.255706	-1.192651	0.041784
O	1.851040	1.082670	-0.246528
H	2.901905	-0.890995	0.867891
O	0.841165	-5.345428	-3.315842
H	0.374884	-5.406643	-4.157799
N	1.581901	-2.467348	0.503530
H	2.293771	-3.097108	0.873805
H	0.909115	-2.293539	1.247508
H	1.129541	-2.995119	-0.269935
C	3.127999	-1.539407	-1.176591
H	2.480686	-1.773475	-2.019159
H	3.681561	-2.450643	-0.921259
C	4.107477	-0.455422	-1.544661
C	3.843670	0.414381	-2.594364
C	5.293851	-0.300960	-0.830793
C	4.737625	1.421361	-2.925757
H	2.922543	0.314169	-3.158014
C	6.194354	0.700512	-1.145046
H	5.530122	-0.980358	-0.016361
C	5.914502	1.569397	-2.197696
H	4.518855	2.094696	-3.747964
H	7.119123	0.821159	-0.595315
O	6.830496	2.534269	-2.468298
H	6.535290	3.072097	-3.206800

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	1.438679
N1	C8	1.360219
N1	H2	1.006043
C3	C4	1.529211
C3	H6	1.092121
C3	H5	1.091393
C4	O19	1.323955
C4	O7	1.209628
C8	C9	1.526415
C8	O10	1.213211
C9	N11	1.443317
C9	H12	1.096451
C9	H13	1.091294
N11	C15	1.383945
N11	H14	1.009752
C15	C16	1.536470
C15	O17	1.204787
C16	C25	1.538042
C16	N21	1.513960
C16	H18	1.091340
O19	H20	0.964395
N21	H24	1.039913
N21	H22	1.020029
N21	H23	1.018015
C25	C28	1.506611
C25	H27	1.096347
C25	H26	1.087990
C28	C30	1.393180
C28	C29	1.388534
C29	C31	1.386718
C29	H32	1.084536
C30	C33	1.382970
C30	H34	1.086603
C31	C35	1.391771
C31	H36	1.085018
C33	C35	1.393323
C33	H37	1.082570
C35	O38	1.357663
O38	H39	0.960099

Total SCF energy

	Value	Units
Total Energy	-1047.10928400	Eh
Nuclear Repulsion	1759.93019569	Eh
Electronic Energy	-2807.03947969	Eh
One Electron Energy	-4904.74716715	Eh
Two Electron Energy	2097.70768745	Eh
Potential Energy	-2089.07810675	Eh
Kinetic Energy	1041.96882275	Eh
Virial Ratio	2.00493341
Dispersion correction	-0.084682849	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.82986	0.76896	-4.06090
y	-4.81978	1.56397	-3.25581
z	3.02137	-2.06760	0.95376
μ [Debye]			13.45013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.109284	Eh
Final Single Point Energy	-1047.19884158
Nuclear Repulsion	1759.93019569	Eh
Zero point vibrational energy	0.32389896	Eh
Dispersion correction	-0.084682849	Eh


Total enthalpy	-1046.85193458	Eh
Final Gibbs free energy	-1046.91575717	Eh

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