/YGG YGG-H_tt_054_OptFreq

Title:	/YGG YGG-H_tt_054_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303544
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_tt_054_OptFreq
N	-3.005502	1.756348	0.965259
H	-2.608842	2.639168	1.238745
C	-4.429233	1.534669	1.205109
C	-4.680035	0.646606	2.429249
H	-4.903458	2.494742	1.387595
H	-4.871788	1.076691	0.317987
O	-5.198102	1.042191	3.429697
C	-2.216488	0.818264	0.424432
C	-0.778542	1.227952	0.139988
O	-2.604314	-0.313961	0.151148
N	0.000745	0.016591	-0.020821
H	-0.369150	1.832667	0.951265
H	-0.753457	1.831830	-0.771265
H	-0.526692	-0.848726	-0.019763
C	1.322603	0.024177	0.040150
C	2.047061	-1.335594	0.029775
O	2.019619	1.036576	0.122232
H	1.669446	-1.987496	-0.756465
O	-4.265503	-0.626379	2.295805
H	-3.823935	-0.752031	1.433852
N	3.466370	-0.949249	-0.289594
H	3.714780	-1.103652	-1.264556
H	3.456084	0.087574	-0.098667
H	4.141878	-1.426916	0.303604
C	1.996575	-2.038887	1.395965
H	2.423071	-1.370323	2.149724
H	2.630644	-2.929753	1.340640
C	0.587645	-2.417221	1.774603
C	-0.064958	-3.460986	1.117637
C	-0.108899	-1.701269	2.742814
C	-1.383894	-3.767307	1.399352
H	0.463965	-4.053235	0.376184
C	-1.429944	-1.998757	3.040322
H	0.384853	-0.897177	3.279597
C	-2.078872	-3.026916	2.356676
H	-1.895357	-4.574308	0.890369
H	-1.961312	-1.436666	3.799346
O	-3.367994	-3.356143	2.577209
H	-3.807789	-2.673577	3.096172

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	1.460712
N1	C8	1.339790
N1	H2	1.005736
C3	C4	1.532996
C3	H6	1.092055
C3	H5	1.086246
C4	O19	1.345413
C4	O7	1.194059
C8	C9	1.521986
C8	O10	1.227610
C9	N11	1.449325
C9	H13	1.093472
C9	H12	1.091537
N11	C15	1.323285
N11	H14	1.013393
C15	C16	1.540754
C15	O17	1.231877
C16	C25	1.537415
C16	N21	1.505223
C16	H18	1.088918
O19	H20	0.976593
N21	H23	1.054306
N21	H24	1.018018
N21	H22	1.017889
C25	C28	1.507179
C25	H27	1.094873
C25	H26	1.094088
C28	C29	1.395328
C28	C30	1.391112
C29	C31	1.383036
C29	H32	1.086403
C30	C33	1.386423
C30	H34	1.085583
C31	C35	1.395580
C31	H36	1.082547
C33	C35	1.394844
C33	H37	1.083705
C35	O38	1.348651
O38	H39	0.963659

Total SCF energy

	Value	Units
Total Energy	-1047.13080562	Eh
Nuclear Repulsion	1788.15250111	Eh
Electronic Energy	-2835.28330673	Eh
One Electron Energy	-4960.24316131	Eh
Two Electron Energy	2124.95985459	Eh
Potential Energy	-2089.10575579	Eh
Kinetic Energy	1041.97495017	Eh
Virial Ratio	2.00494816
Dispersion correction	-0.085159911	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.60879	-7.93055	5.67824
y	-0.39850	1.05627	0.65777
z	-5.16758	2.23438	-2.93320
μ [Debye]			16.33067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13080562	Eh
Final Single Point Energy	-1047.22242459
Nuclear Repulsion	1788.15250111	Eh
Zero point vibrational energy	0.32435288	Eh
Dispersion correction	-0.085159911	Eh


Total enthalpy	-1046.87499547	Eh
Final Gibbs free energy	-1046.9379699	Eh

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