/YGG YGG-H_tc_080_OptFreq

Title:	/YGG YGG-H_tc_080_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303601
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_080_OptFreq
N	-0.924840	1.994166	2.958907
H	-0.735973	1.896172	3.944536
C	-1.969059	2.909158	2.561215
C	-3.319145	2.222092	2.390166
H	-2.058347	3.695294	3.309465
H	-1.723311	3.409171	1.621620
O	-3.467567	1.034664	2.285043
C	-0.352823	1.058059	2.187039
C	-0.664679	1.091957	0.681001
O	0.413122	0.218950	2.662432
N	-0.005166	-0.022757	0.038253
H	-0.303432	2.029149	0.257484
H	-1.738057	1.019304	0.521099
H	-0.459873	-0.911289	0.163652
C	1.350701	-0.023252	0.095631
C	2.062295	-1.361073	0.344312
O	2.030545	0.982203	0.103537
H	2.883973	-1.458603	-0.364669
O	-4.303682	3.121995	2.337897
H	-5.139867	2.656498	2.197571
N	2.679350	-1.107638	1.698224
H	3.092535	-1.968073	2.065348
H	3.377724	-0.368163	1.620686
H	1.926307	-0.754248	2.320659
C	1.245853	-2.648416	0.411241
H	0.816446	-2.827391	-0.577410
H	0.421545	-2.527541	1.119732
C	2.109498	-3.810836	0.844170
C	2.020852	-4.322389	2.135238
C	3.053298	-4.363969	-0.026057
C	2.848705	-5.356783	2.557442
H	1.278613	-3.929225	2.823994
C	3.881266	-5.392955	0.378187
H	3.131845	-3.995705	-1.044398
C	3.781724	-5.895842	1.677526
H	2.756022	-5.750647	3.563899
H	4.604311	-5.831300	-0.297986
O	4.616321	-6.905986	2.012304
H	4.446680	-7.203895	2.909686

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	1.444217
N1	C8	1.341372
N1	H2	1.008334
C3	C4	1.524483
C3	H6	1.092357
C3	H5	1.088972
C4	O19	1.334867
C4	O7	1.201276
C8	C9	1.538361
C8	O10	1.231574
C9	N11	1.445915
C9	H12	1.090044
C9	H13	1.087652
N11	C15	1.357081
N11	H14	1.005968
C15	C16	1.535569
C15	O17	1.213750
C16	C25	1.525880
C16	N21	1.509326
C16	H18	1.089643
O19	H20	0.967256
N21	H24	1.038934
N21	H22	1.022668
N21	H23	1.020079
C25	C28	1.511466
C25	H27	1.093643
C25	H26	1.092636
C28	C30	1.397859
C28	C29	1.391546
C29	C31	1.390528
C29	H32	1.086223
C30	C33	1.381216
C30	H34	1.085729
C31	C35	1.391173
C31	H36	1.084746
C33	C35	1.396813
C33	H37	1.082659
C35	O38	1.352412
O38	H39	0.960636

Total SCF energy

	Value	Units
Total Energy	-1047.13978757	Eh
Nuclear Repulsion	1668.18867195	Eh
Electronic Energy	-2715.32845952	Eh
One Electron Energy	-4720.79514505	Eh
Two Electron Energy	2005.46668553	Eh
Potential Energy	-2089.13128137	Eh
Kinetic Energy	1041.99149379	Eh
Virial Ratio	2.00494082
Dispersion correction	-0.082949111	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.79728	-2.77069	0.02659
y	-1.56310	2.19261	0.62951
z	-0.36892	1.21879	0.84987
μ [Debye]			2.68910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13978757	Eh
Final Single Point Energy	-1047.22754428
Nuclear Repulsion	1668.18867195	Eh
Zero point vibrational energy	0.32480228	Eh
Dispersion correction	-0.082949111	Eh


Total enthalpy	-1046.87997686	Eh
Final Gibbs free energy	-1046.94394619	Eh

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