/YGG YGG-H_tt_022_OptFreq

Title:	/YGG YGG-H_tt_022_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303576
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_022_OptFreq
N	-3.225804	1.730209	0.846273
H	-2.946047	2.683920	0.996928
C	-4.519980	1.283194	1.334896
C	-4.383557	0.432684	2.592487
H	-5.131041	2.157325	1.560173
H	-5.026892	0.679714	0.585083
O	-5.009425	-0.571898	2.801050
C	-2.292869	0.795894	0.588449
C	-0.872714	1.277135	0.286889
O	-2.543347	-0.398957	0.597353
N	-0.085551	0.070846	0.142624
H	-0.495007	1.890407	1.108437
H	-0.852637	1.876576	-0.625764
H	-0.633290	-0.772652	0.293121
C	1.230204	0.032034	0.061472
C	1.874321	-1.369056	0.090522
O	1.986910	0.998914	-0.035712
H	1.317118	-2.077974	-0.520005
O	-3.482740	0.945664	3.441387
H	-3.360168	0.297718	4.156693
N	3.217713	-1.121779	-0.539858
H	3.239843	-1.336929	-1.534730
H	3.316770	-0.079153	-0.417391
H	3.969999	-1.624935	-0.074124
C	2.079980	-1.900098	1.520152
H	2.827934	-1.271244	2.012538
H	2.487996	-2.913141	1.451831
C	0.810488	-1.880485	2.335199
C	0.642394	-0.921648	3.330699
C	-0.234252	-2.764043	2.075641
C	-0.540873	-0.834205	4.043307
H	1.446562	-0.228694	3.555301
C	-1.431679	-2.677977	2.771151
H	-0.123786	-3.535662	1.319443
C	-1.586359	-1.704693	3.752876
H	-0.668575	-0.092763	4.822271
H	-2.243908	-3.360148	2.548656
O	-2.735718	-1.553818	4.470012
H	-3.477696	-1.994007	4.038054

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	1.453777
N1	C8	1.345283
N1	H2	1.005249
C3	C4	1.524308
C3	H5	1.090069
C3	H6	1.087827
C4	O19	1.339870
C4	O7	1.201830
C8	C9	1.529500
C8	O10	1.220855
C9	N11	1.447609
C9	H12	1.092569
C9	H13	1.092093
N11	C15	1.318826
N11	H14	1.016935
C15	C16	1.542331
C15	O17	1.231627
C16	C25	1.538877
C16	N21	1.504403
C16	H18	1.088937
O19	H20	0.972893
N21	H23	1.054457
N21	H22	1.018111
N21	H24	1.017845
C25	C28	1.508740
C25	H27	1.094258
C25	H26	1.094229
C28	C30	1.392669
C28	C29	1.392352
C29	C31	1.384044
C29	H32	1.085043
C30	C33	1.387434
C30	H34	1.086018
C31	C35	1.391093
C31	H36	1.082972
C33	C35	1.391040
C33	H37	1.083779
C35	O38	1.363112
O38	H39	0.964824

Total SCF energy

	Value	Units
Total Energy	-1047.13198409	Eh
Nuclear Repulsion	1804.24669836	Eh
Electronic Energy	-2851.37868245	Eh
One Electron Energy	-4993.53239171	Eh
Two Electron Energy	2142.15370926	Eh
Potential Energy	-2089.12360540	Eh
Kinetic Energy	1041.99162131	Eh
Virial Ratio	2.00493321
Dispersion correction	-0.086469697	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.45872	-6.90130	4.55742
y	-1.51849	1.22853	-0.28996
z	-5.32876	2.43294	-2.89581
μ [Debye]			13.74450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13198409	Eh
Final Single Point Energy	-1047.22832856
Nuclear Repulsion	1804.24669836	Eh
Zero point vibrational energy	0.32407795	Eh
Dispersion correction	-0.086469697	Eh


Total enthalpy	-1046.87709939	Eh
Final Gibbs free energy	-1046.9409709	Eh

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