/YGG YGG-H_tc_000_OptFreq

Title:	/YGG YGG-H_tc_000_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303905
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_000_OptFreq
N	-1.838275	1.854153	-1.928566
H	-2.738042	1.602684	-2.307398
C	-1.116247	2.927136	-2.564347
C	-0.218949	2.444246	-3.698092
H	-1.823618	3.655576	-2.959481
H	-0.493527	3.469619	-1.849428
O	0.034854	1.290149	-3.924364
C	-1.284778	0.901005	-1.148528
C	0.114771	1.169284	-0.597363
O	-1.872807	-0.125831	-0.845352
N	0.490725	-0.024414	0.134014
H	0.097487	2.047646	0.052372
H	0.829012	1.352891	-1.400679
H	-0.264734	-0.701428	0.058456
C	1.786554	-0.414617	0.172907
C	2.075369	-1.834509	0.671895
O	2.728541	0.269192	-0.156193
H	2.852893	-1.761273	1.431370
O	0.268588	3.476554	-4.388681
H	0.851441	3.138092	-5.082142
N	0.862707	-2.454659	1.332987
H	1.132449	-3.248607	1.913079
H	0.358900	-1.781926	1.912439
H	0.237241	-2.811165	0.592671
C	2.500966	-2.738686	-0.497057
H	2.850514	-3.697679	-0.105491
H	3.352855	-2.248751	-0.968424
C	1.355325	-2.929123	-1.460582
C	0.499921	-4.028522	-1.348438
C	1.063855	-1.962767	-2.424645
C	-0.623613	-4.154380	-2.152903
H	0.735408	-4.828894	-0.650357
C	-0.051833	-2.075067	-3.234554
H	1.719306	-1.107226	-2.550232
C	-0.906386	-3.169022	-3.094904
H	-1.278435	-5.012976	-2.075339
H	-0.260612	-1.302367	-3.966121
O	-2.015932	-3.332007	-3.850108
H	-2.100356	-2.612296	-4.480606

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	1.441123
N1	C8	1.350300
N1	H2	1.008132
C3	C4	1.524370
C3	H6	1.092326
C3	H5	1.089555
C4	O19	1.334266
C4	O7	1.203144
C8	C9	1.527905
C8	O10	1.221510
C9	N11	1.449541
C9	H12	1.092691
C9	H13	1.090490
N11	C15	1.353863
N11	H14	1.017239
C15	C16	1.532480
C15	O17	1.209645
C16	C25	1.537894
C16	N21	1.513994
C16	H18	1.089362
O19	H20	0.967038
N21	H24	1.032653
N21	H23	1.020860
N21	H22	1.019618
C25	C28	1.509020
C25	H26	1.093241
C25	H27	1.089926
C28	C29	1.397487
C28	C30	1.395785
C29	C31	1.387564
C29	H32	1.087827
C30	C33	1.383229
C30	H34	1.085052
C31	C35	1.392213
C31	H36	1.082587
C33	C35	1.395170
C33	H37	1.084364
C35	O38	1.352032
O38	H39	0.960541

Total SCF energy

	Value	Units
Total Energy	-1047.12759477	Eh
Nuclear Repulsion	1799.12120910	Eh
Electronic Energy	-2846.24880387	Eh
One Electron Energy	-4982.28792723	Eh
Two Electron Energy	2136.03912336	Eh
Potential Energy	-2090.01766900	Eh
Kinetic Energy	1042.89007423	Eh
Virial Ratio	2.00406325
Dispersion correction	-0.086211160	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.91771	-2.65339	0.26432
y	-3.95969	3.32285	-0.63685
z	7.20056	-4.66631	2.53425
μ [Debye]			6.67573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12759477	Eh
Final Single Point Energy	-1047.21380152
Nuclear Repulsion	1799.1212091	Eh
Zero point vibrational energy	0.32410222	Eh
Dispersion correction	-0.086211160	Eh


Total enthalpy	-1046.86841396	Eh
Final Gibbs free energy	-1046.93631905	Eh

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