/YGG YGG-H_ct_002_OptFreq

Title:	/YGG YGG-H_ct_002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304007
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_002_OptFreq
N	-2.631555	-1.880546	1.573431
H	-3.208986	-1.982884	0.756922
C	-3.244634	-2.039380	2.875413
C	-3.817961	-0.764251	3.477561
H	-4.056412	-2.763747	2.804633
H	-2.513910	-2.424041	3.584477
O	-4.156542	-0.681816	4.622010
C	-1.440261	-1.258193	1.461995
C	-0.925888	-1.070577	0.027532
O	-0.772088	-0.902859	2.413862
N	-0.002873	0.037485	-0.059621
H	-1.751698	-0.894617	-0.664262
H	-0.442131	-1.995473	-0.288538
H	-0.393926	0.965473	0.017175
C	1.334153	0.027874	-0.059559
C	2.098919	-1.313499	-0.090010
O	1.998968	1.058080	-0.091797
H	1.755698	-1.908008	-0.936888
O	-3.934552	0.237227	2.583326
H	-4.325491	0.986474	3.052902
N	3.510805	-0.884350	-0.360079
H	3.893057	-1.237073	-1.232276
H	3.431036	0.164923	-0.374320
H	4.111840	-1.144377	0.432130
C	2.046596	-2.138482	1.217381
H	2.362029	-3.157594	0.983916
H	1.016798	-2.178525	1.563810
C	2.932059	-1.556987	2.290885
C	4.208776	-2.079826	2.513204
C	2.522728	-0.455680	3.042365
C	5.065907	-1.516156	3.445943
H	4.530880	-2.967373	1.973956
C	3.368205	0.112769	3.980176
H	1.523558	-0.056899	2.910218
C	4.645931	-0.410839	4.181897
H	6.049599	-1.929111	3.629644
H	3.032987	0.962465	4.565569
O	5.516415	0.102803	5.080144
H	5.119794	0.838820	5.553382

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	1.447844
N1	C8	1.348674
N1	H2	1.005279
C3	C4	1.522248
C3	H5	1.090276
C3	H6	1.088436
C4	O19	1.347668
C4	O7	1.196326
C8	C9	1.535403
C8	O10	1.216046
C9	N11	1.444768
C9	H12	1.091560
C9	H13	1.090575
N11	C15	1.337061
N11	H14	1.009941
C15	C16	1.544369
C15	O17	1.226516
C16	C25	1.546805
C16	N21	1.500176
C16	H18	1.090158
O19	H20	0.966802
N21	H23	1.052397
N21	H24	1.027839
N21	H22	1.015509
C25	C28	1.508175
C25	H26	1.092059
C25	H27	1.087244
C28	C29	1.397424
C28	C30	1.394687
C29	C31	1.386506
C29	H32	1.087327
C30	C33	1.384722
C30	H34	1.083896
C31	C35	1.392743
C31	H36	1.082556
C33	C35	1.395507
C33	H37	1.084914
C35	O38	1.352190
O38	H39	0.960720

Total SCF energy

	Value	Units
Total Energy	-1047.12937138	Eh
Nuclear Repulsion	1691.45184684	Eh
Electronic Energy	-2738.58121822	Eh
One Electron Energy	-4767.58538160	Eh
Two Electron Energy	2029.00416337	Eh
Potential Energy	-2089.10949053	Eh
Kinetic Energy	1041.98011915	Eh
Virial Ratio	2.00494180
Dispersion correction	-0.082861351	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.30952	-4.26696	1.04256
y	-5.94774	4.99957	-0.94817
z	-8.67098	4.62330	-4.04767
μ [Debye]			10.89409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12937138	Eh
Final Single Point Energy	-1047.2173085
Nuclear Repulsion	1691.45184684	Eh
Zero point vibrational energy	0.32373571	Eh
Dispersion correction	-0.082861351	Eh


Total enthalpy	-1046.86983024	Eh
Final Gibbs free energy	-1046.93408814	Eh

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