/YGG YGG-H_ct_037_OptFreq

Title:	/YGG YGG-H_ct_037_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303972
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_ct_037_OptFreq
N	-2.979102	-2.158119	0.034517
H	-3.474920	-1.561325	-0.606543
C	-3.739294	-3.201063	0.722673
C	-4.158772	-2.780517	2.138021
H	-4.641323	-3.402987	0.152204
H	-3.129301	-4.105171	0.765976
O	-5.301507	-2.662044	2.457927
C	-1.683241	-1.952573	0.227764
C	-0.990890	-0.953863	-0.677685
O	-1.039624	-2.602117	1.074889
N	-0.043716	-0.073623	0.002154
H	-1.728348	-0.328580	-1.181259
H	-0.502879	-1.539730	-1.454684
H	-0.355719	0.887783	0.018142
C	1.340261	-0.065592	-0.105054
C	2.182953	-1.324250	0.174829
O	1.945929	0.964119	-0.270351
H	3.080028	-0.919433	0.642697
O	-3.143961	-2.551843	2.987985
H	-2.295648	-2.728284	2.556314
N	1.536635	-2.199954	1.212679
H	2.030757	-3.087838	1.283374
H	1.588930	-1.748804	2.125314
H	0.492303	-2.392671	1.053875
C	2.633914	-2.117539	-1.059116
H	3.280859	-2.931252	-0.714675
H	3.273983	-1.440449	-1.626668
C	1.531284	-2.643196	-1.939284
C	0.794203	-3.775192	-1.588383
C	1.194160	-1.976039	-3.114501
C	-0.279559	-4.200331	-2.351369
H	1.062371	-4.354174	-0.709792
C	0.127956	-2.395408	-3.898421
H	1.766173	-1.107252	-3.422420
C	-0.622342	-3.503943	-3.510773
H	-0.845908	-5.083643	-2.083699
H	-0.115739	-1.864641	-4.812676
O	-1.686826	-3.958391	-4.213030
H	-1.775314	-3.482463	-5.043182

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	1.462595
N1	C8	1.326216
N1	H2	1.006457
C3	C4	1.534937
C3	H6	1.091503
C3	H5	1.086216
C4	O19	1.343344
C4	O7	1.192568
C8	C9	1.515457
C8	O10	1.246504
C9	N11	1.460870
C9	H12	1.090142
C9	H13	1.088633
N11	C15	1.388146
N11	H14	1.010892
C15	C16	1.540352
C15	O17	1.206011
C16	C25	1.534697
C16	N21	1.503901
C16	H18	1.089734
O19	H20	0.968042
N21	H24	1.073773
N21	H23	1.019399
N21	H22	1.018574
C25	C28	1.505591
C25	H26	1.095128
C25	H27	1.090988
C28	C29	1.395649
C28	C30	1.392798
C29	C31	1.384144
C29	H32	1.085844
C30	C33	1.388233
C30	H34	1.084806
C31	C35	1.395233
C31	H36	1.082884
C33	C35	1.393581
C33	H37	1.084879
C35	O38	1.353815
O38	H39	0.960984

Total SCF energy

	Value	Units
Total Energy	-1047.11061893	Eh
Nuclear Repulsion	1784.12837734	Eh
Electronic Energy	-2831.23899627	Eh
One Electron Energy	-4950.49202765	Eh
Two Electron Energy	2119.25303139	Eh
Potential Energy	-2089.08067739	Eh
Kinetic Energy	1041.97005846	Eh
Virial Ratio	2.00493350
Dispersion correction	-0.086456395	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.63873	-6.29381	2.34492
y	-1.72442	1.54495	-0.17947
z	-4.01941	3.09643	-0.92298
μ [Debye]			6.42162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11061893	Eh
Final Single Point Energy	-1047.20237537
Nuclear Repulsion	1784.12837734	Eh
Zero point vibrational energy	0.32448024	Eh
Dispersion correction	-0.086456395	Eh


Total enthalpy	-1046.85521294	Eh
Final Gibbs free energy	-1046.91851149	Eh

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