/YGG YGG-H_tt_031_OptFreq

Title:	/YGG YGG-H_tt_031_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303567
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_031_OptFreq
N	-3.158909	1.743642	1.305462
H	-2.914818	2.687341	1.055256
C	-4.560775	1.434933	1.457833
C	-5.229429	1.227393	0.106934
H	-4.673950	0.527469	2.049688
H	-5.066403	2.243259	1.986402
O	-4.683586	1.369818	-0.952751
C	-2.298509	0.759113	0.966528
C	-0.909360	1.221216	0.531207
O	-2.570956	-0.426724	1.013996
N	-0.124954	0.023608	0.319969
H	-0.452820	1.852536	1.296528
H	-0.986551	1.803946	-0.389885
H	-0.631048	-0.837527	0.506214
C	1.174402	0.037652	0.099422
C	1.894461	-1.325055	0.023684
O	1.868044	1.047864	-0.047866
H	1.361834	-2.019121	-0.624536
O	-6.512483	0.875606	0.258448
H	-6.899006	0.768192	-0.620871
N	3.206574	-0.960323	-0.614939
H	4.002993	-1.384313	-0.144517
H	3.247874	-1.185100	-1.606416
H	3.201327	0.093301	-0.497893
C	2.145616	-1.947277	1.406489
H	2.766199	-1.260448	1.989872
H	2.712645	-2.872879	1.264717
C	0.855896	-2.216480	2.139388
C	-0.002638	-3.229354	1.721935
C	0.463460	-1.406333	3.203477
C	-1.234372	-3.416610	2.330857
H	0.286035	-3.891108	0.910428
C	-0.758643	-1.585558	3.824995
H	1.122625	-0.617281	3.551094
C	-1.621132	-2.584607	3.378458
H	-1.895736	-4.205436	1.989466
H	-1.065852	-0.958656	4.652442
O	-2.816383	-2.696401	4.002872
H	-3.333453	-3.405369	3.612393

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	1.443519
N1	C8	1.350726
N1	H2	1.006355
C3	C4	1.521545
C3	H6	1.090154
C3	H5	1.089308
C4	O19	1.339006
C4	O7	1.200484
C8	C9	1.527344
C8	O10	1.217658
C9	N11	1.447128
C9	H13	1.092677
C9	H12	1.092113
N11	C15	1.318015
N11	H14	1.016057
C15	C16	1.543111
C15	O17	1.234245
C16	C25	1.537006
C16	N21	1.504164
C16	H18	1.088856
O19	H20	0.966509
N21	H24	1.060118
N21	H22	1.017520
N21	H23	1.017476
C25	C28	1.507643
C25	H27	1.094696
C25	H26	1.094163
C28	C30	1.393782
C28	C29	1.391855
C29	C31	1.386730
C29	H32	1.086183
C30	C33	1.382730
C30	H34	1.085329
C31	C35	1.392580
C31	H36	1.084526
C33	C35	1.393335
C33	H37	1.082614
C35	O38	1.353150
O38	H39	0.960453

Total SCF energy

	Value	Units
Total Energy	-1047.13553707	Eh
Nuclear Repulsion	1774.33152405	Eh
Electronic Energy	-2821.46706112	Eh
One Electron Energy	-4934.11106300	Eh
Two Electron Energy	2112.64400188	Eh
Potential Energy	-2089.13092710	Eh
Kinetic Energy	1041.99539004	Eh
Virial Ratio	2.00493298
Dispersion correction	-0.082564649	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.15581	-8.24219	3.91363
y	-2.97579	2.25048	-0.72531
z	-0.77333	-0.98645	-1.75978
μ [Debye]			11.06175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13553707	Eh
Final Single Point Energy	-1047.22616539
Nuclear Repulsion	1774.33152405	Eh
Zero point vibrational energy	0.32304517	Eh
Dispersion correction	-0.082564649	Eh


Total enthalpy	-1046.87943385	Eh
Final Gibbs free energy	-1046.94344667	Eh

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