/YGG YGG-H_tc_011_OptFreq

Title:	/YGG YGG-H_tc_011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303894
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_011_OptFreq
N	-1.184259	2.617160	-2.411355
H	-0.875542	2.903408	-3.327588
C	-1.893413	3.577395	-1.582770
C	-3.228425	3.062436	-1.039646
H	-1.304793	3.917770	-0.730354
H	-2.111279	4.454967	-2.193369
O	-3.673082	3.426287	0.006666
C	-0.570215	1.490704	-1.946131
C	-0.876170	1.103370	-0.490036
O	0.158064	0.811034	-2.637409
N	-0.133876	-0.087784	-0.146018
H	-1.939624	0.904729	-0.358269
H	-0.601847	1.915550	0.183247
H	-0.562656	-0.987668	-0.293296
C	1.188703	-0.028376	-0.034039
C	1.977041	-1.354093	-0.069497
O	1.832902	1.012801	0.081728
H	1.823386	-1.818806	-1.043227
O	-3.870574	2.169306	-1.815277
H	-3.355124	1.997223	-2.612654
N	3.404732	-0.884464	0.002045
H	3.896893	-1.254805	0.812260
H	3.939106	-1.098063	-0.836292
H	3.273739	0.165278	0.091191
C	1.664824	-2.344265	1.058148
H	1.791727	-1.842715	2.021722
H	2.398645	-3.155233	1.007858
C	0.266720	-2.905690	0.949236
C	-0.710268	-2.582343	1.890427
C	-0.083146	-3.736813	-0.112244
C	-2.001933	-3.064794	1.776077
H	-0.460063	-1.939588	2.727669
C	-1.374663	-4.225685	-0.243455
H	0.659383	-4.024373	-0.850763
C	-2.340765	-3.890318	0.704283
H	-2.759798	-2.819754	2.509274
H	-1.627858	-4.876813	-1.073207
O	-3.616954	-4.331597	0.642500
H	-3.739073	-4.918081	-0.108543

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	1.453101
N1	C8	1.364693
N1	H2	1.008329
C3	C4	1.530498
C3	H6	1.091068
C3	H5	1.090386
C4	O19	1.345972
C4	O7	1.193682
C8	C9	1.537481
C8	O10	1.212521
C9	N11	1.445059
C9	H13	1.090046
C9	H12	1.089842
N11	C15	1.328640
N11	H14	1.007638
C15	C16	1.542809
C15	O17	1.229815
C16	C25	1.532809
C16	N21	1.504650
C16	H18	1.089825
O19	H20	0.964941
N21	H24	1.061633
N21	H22	1.017754
N21	H23	1.016853
C25	C28	1.510548
C25	H27	1.094848
C25	H26	1.093678
C28	C29	1.394596
C28	C30	1.392807
C29	C31	1.383558
C29	H32	1.084763
C30	C33	1.387166
C30	H34	1.086025
C31	C35	1.394647
C31	H36	1.082581
C33	C35	1.394285
C33	H37	1.084695
C35	O38	1.351741
O38	H39	0.960699

Total SCF energy

	Value	Units
Total Energy	-1047.12039511	Eh
Nuclear Repulsion	1713.81462671	Eh
Electronic Energy	-2760.93502182	Eh
One Electron Energy	-4811.70784857	Eh
Two Electron Energy	2050.77282675	Eh
Potential Energy	-2089.07836493	Eh
Kinetic Energy	1041.95796982	Eh
Virial Ratio	2.00495454
Dispersion correction	-0.082652854	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.73140	-6.10391	4.62748
y	-4.82781	3.32957	-1.49824
z	1.21432	-1.99836	-0.78404
μ [Debye]			12.52285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12039511	Eh
Final Single Point Energy	-1047.20836463
Nuclear Repulsion	1713.81462671	Eh
Zero point vibrational energy	0.32323841	Eh
Dispersion correction	-0.082652854	Eh


Total enthalpy	-1046.86178333	Eh
Final Gibbs free energy	-1046.92618248	Eh

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