/YGG YGG-H_tc_002_OptFreq

Title:	/YGG YGG-H_tc_002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303903
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_002_OptFreq
N	-0.598446	1.772378	2.718400
H	-1.047844	1.678293	3.617670
C	0.791808	2.184229	2.729953
C	1.630002	1.172575	3.501830
H	0.888662	3.157090	3.216224
H	1.188275	2.252099	1.721902
O	2.475936	0.453027	3.021451
C	-1.285706	1.162108	1.712055
C	-0.737328	1.227906	0.282844
O	-2.316832	0.554640	1.922681
N	0.021614	0.007520	0.034649
H	-1.599023	1.266009	-0.380492
H	-0.092109	2.078408	0.083881
H	-0.475985	-0.860790	0.122548
C	1.356415	0.001031	0.000648
C	2.081273	-1.360079	0.041897
O	2.053751	1.004147	-0.061184
H	2.373062	-1.591905	-0.985046
O	1.308206	1.159121	4.792690
H	1.805713	0.462194	5.245186
N	3.343125	-1.015408	0.777474
H	4.066474	-1.723318	0.683604
H	3.650292	-0.106530	0.405092
H	3.128851	-0.841628	1.772588
C	1.381163	-2.574695	0.668305
H	2.000777	-3.452365	0.464897
H	0.453083	-2.748803	0.119161
C	1.132355	-2.454803	2.153173
C	-0.068148	-1.966367	2.662971
C	2.132426	-2.810043	3.058985
C	-0.243017	-1.768437	4.023087
H	-0.903537	-1.737419	2.012819
C	1.976658	-2.618226	4.421154
H	3.051556	-3.266437	2.701211
C	0.793028	-2.067814	4.902969
H	-1.185562	-1.376723	4.391014
H	2.755686	-2.892521	5.121314
O	0.720469	-1.818138	6.237766
H	-0.176878	-1.582597	6.489192

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	1.450021
N1	C8	1.362896
N1	H2	1.009701
C3	C4	1.523748
C3	H5	1.091924
C3	H6	1.085338
C4	O19	1.330433
C4	O7	1.210007
C8	C9	1.532218
C8	O10	1.215155
C9	N11	1.458402
C9	H12	1.088111
C9	H13	1.085932
N11	C15	1.335250
N11	H14	1.004636
C15	C16	1.542641
C15	O17	1.223251
C16	C25	1.535524
C16	N21	1.500714
C16	H18	1.092472
O19	H20	0.968490
N21	H24	1.032649
N21	H23	1.029116
N21	H22	1.016456
C25	C28	1.510335
C25	H26	1.093435
C25	H27	1.092339
C28	C30	1.395290
C28	C29	1.392721
C29	C31	1.385522
C29	H32	1.083046
C30	C33	1.384399
C30	H34	1.086783
C31	C35	1.391836
C31	H36	1.084989
C33	C35	1.391431
C33	H37	1.082749
C35	O38	1.359885
O38	H39	0.961211

Total SCF energy

	Value	Units
Total Energy	-1047.12616526	Eh
Nuclear Repulsion	1898.75232514	Eh
Electronic Energy	-2945.87849040	Eh
One Electron Energy	-5180.31883442	Eh
Two Electron Energy	2234.44034402	Eh
Potential Energy	-2089.14091234	Eh
Kinetic Energy	1042.01474708	Eh
Virial Ratio	2.00490532
Dispersion correction	-0.091366506	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.94394	-1.80045	2.14349
y	-3.59588	2.78546	-0.81042
z	-5.52120	4.15701	-1.36419
μ [Debye]			6.77871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12616526	Eh
Final Single Point Energy	-1047.22418203
Nuclear Repulsion	1898.75232514	Eh
Zero point vibrational energy	0.32544614	Eh
Dispersion correction	-0.091366506	Eh


Total enthalpy	-1046.87562636	Eh
Final Gibbs free energy	-1046.93790968	Eh

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