/YGG YGG-H_tc_058_OptFreq

Title:	/YGG YGG-H_tc_058_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303622
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_058_OptFreq
N	-2.884568	1.191993	-1.443919
H	-3.296162	1.321482	-2.356855
C	-3.721994	0.580195	-0.435685
C	-4.440075	-0.662145	-0.941754
H	-3.147198	0.289027	0.438460
H	-4.501712	1.270771	-0.095304
O	-4.696920	-1.629468	-0.265791
C	-1.535900	1.393703	-1.430028
C	-0.779135	1.281411	-0.101924
O	-0.921187	1.672198	-2.436396
N	0.007317	0.058504	-0.109884
H	-1.411302	1.302683	0.785070
H	-0.093101	2.124607	-0.065206
H	-0.488232	-0.819730	-0.063413
C	1.329724	0.025031	-0.012663
C	1.992982	-1.376045	-0.033409
O	2.078900	0.995176	0.075548
H	1.614572	-1.957062	-0.873168
O	-4.801257	-0.551740	-2.219859
H	-5.293018	-1.345240	-2.473690
N	3.436768	-1.043488	-0.288445
H	4.072049	-1.535526	0.335711
H	3.722759	-1.207950	-1.251214
H	3.440706	0.000518	-0.102329
C	1.847013	-2.166175	1.281563
H	2.429039	-1.665297	2.060714
H	2.268518	-3.164478	1.133101
C	0.398011	-2.220993	1.693743
C	-0.064642	-1.402879	2.721985
C	-0.533043	-2.924000	0.931742
C	-1.418920	-1.236722	2.949865
H	0.644147	-0.856073	3.335045
C	-1.896835	-2.752144	1.133220
H	-0.199618	-3.598689	0.148328
C	-2.346746	-1.878453	2.128188
H	-1.780110	-0.593020	3.742334
H	-2.614893	-3.293139	0.528658
O	-3.651973	-1.619915	2.338524
H	-4.171267	-1.866650	1.557124

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	1.446414
N1	C8	1.363739
N1	H2	1.009767
C3	C4	1.521563
C3	H6	1.095771
C3	H5	1.085955
C4	O19	1.332739
C4	O7	1.207729
C8	C9	1.532698
C8	O10	1.211696
C9	N11	1.453985
C9	H12	1.089425
C9	H13	1.087644
N11	C15	1.326398
N11	H14	1.009467
C15	C16	1.550276
C15	O17	1.228913
C16	C25	1.541027
C16	N21	1.503381
C16	H18	1.089023
O19	H20	0.967420
N21	H24	1.060473
N21	H23	1.017724
N21	H22	1.017474
C25	C28	1.507483
C25	H26	1.093942
C25	H27	1.093762
C28	C30	1.393458
C28	C29	1.393069
C29	C31	1.383332
C29	H32	1.084998
C30	C33	1.389265
C30	H34	1.086331
C31	C35	1.395648
C31	H36	1.082967
C33	C35	1.398470
C33	H37	1.083410
C35	O38	1.347108
O38	H39	0.970119

Total SCF energy

	Value	Units
Total Energy	-1047.11988018	Eh
Nuclear Repulsion	1796.07113808	Eh
Electronic Energy	-2843.19101826	Eh
One Electron Energy	-4975.87610113	Eh
Two Electron Energy	2132.68508286	Eh
Potential Energy	-2089.09851587	Eh
Kinetic Energy	1041.97863568	Eh
Virial Ratio	2.00493412
Dispersion correction	-0.086178474	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.30536	-6.74681	3.55855
y	-3.69133	2.11700	-1.57433
z	2.89977	-3.46438	-0.56461
μ [Debye]			9.99434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11988018	Eh
Final Single Point Energy	-1047.21249383
Nuclear Repulsion	1796.07113808	Eh
Zero point vibrational energy	0.32448298	Eh
Dispersion correction	-0.086178474	Eh


Total enthalpy	-1046.86511358	Eh
Final Gibbs free energy	-1046.92826475	Eh

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