/YGG YGG-H_cc_077_OptFreq

Title:	/YGG YGG-H_cc_077_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304082
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_cc_077_OptFreq
N	-1.129368	-2.681379	-2.355884
H	-0.765326	-3.024239	-3.232754
C	-1.892961	-3.614650	-1.565145
C	-0.987933	-4.463879	-0.662794
H	-2.624324	-3.099218	-0.937002
H	-2.460619	-4.260911	-2.236738
O	0.180665	-4.230071	-0.518087
C	-0.386847	-1.678811	-1.827397
C	-0.801218	-1.166600	-0.439390
O	0.555440	-1.190129	-2.434168
N	-0.022314	-0.024131	-0.031908
H	-0.710145	-1.970777	0.293208
H	-1.850897	-0.872487	-0.464807
H	-0.440711	0.890843	-0.099620
C	1.323227	-0.010896	0.013105
C	2.078665	-1.348478	0.006454
O	1.996221	1.003044	0.057647
H	1.473367	-2.214524	-0.243048
O	-1.576652	-5.466346	-0.008063
H	-2.509440	-5.556581	-0.232116
N	3.052358	-1.158198	-1.123869
H	3.770113	-1.879509	-1.148210
H	2.508315	-1.158908	-1.997631
H	3.478911	-0.232498	-1.003043
C	2.785266	-1.572541	1.340314
H	3.431124	-0.719964	1.559390
H	3.406509	-2.470525	1.271668
C	1.733333	-1.734161	2.413148
C	1.405583	-0.678349	3.255488
C	1.017049	-2.926961	2.523396
C	0.387893	-0.802662	4.191522
H	1.947776	0.258444	3.183158
C	-0.003234	-3.063252	3.448264
H	1.259229	-3.767282	1.880823
C	-0.320908	-1.996505	4.288468
H	0.149515	0.027369	4.848371
H	-0.549431	-3.992985	3.548833
O	-1.328030	-2.185377	5.178209
H	-1.423059	-1.413955	5.742403

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	1.441991
N1	C8	1.354909
N1	H2	1.009446
C3	C4	1.534439
C3	H5	1.093218
C3	H6	1.091296
C4	O19	1.334242
C4	O7	1.200511
C8	C9	1.536433
C8	O10	1.222655
C9	N11	1.441516
C9	H12	1.091648
C9	H13	1.090401
N11	C15	1.346359
N11	H14	1.008374
C15	C16	1.536182
C15	O17	1.217776
C16	C25	1.525999
C16	N21	1.503966
C16	H18	1.085667
O19	H20	0.963554
N21	H23	1.029293
N21	H24	1.026385
N21	H22	1.017868
C25	C28	1.511177
C25	H27	1.094089
C25	H26	1.091794
C28	C30	1.395704
C28	C29	1.389855
C29	C31	1.388275
C29	H32	1.084798
C30	C33	1.383811
C30	H34	1.085215
C31	C35	1.391782
C31	H36	1.085001
C33	C35	1.394564
C33	H37	1.082981
C35	O38	1.357058
O38	H39	0.960436

Total SCF energy

	Value	Units
Total Energy	-1047.13051520	Eh
Nuclear Repulsion	1811.49482372	Eh
Electronic Energy	-2858.62533892	Eh
One Electron Energy	-5007.24719901	Eh
Two Electron Energy	2148.62186010	Eh
Potential Energy	-2089.12930386	Eh
Kinetic Energy	1041.99878866	Eh
Virial Ratio	2.00492489
Dispersion correction	-0.087246355	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.40206	-1.73551	-0.33344
y	-0.00782	-0.40235	-0.41017
z	-1.49341	-0.80407	-2.29748
μ [Debye]			5.99231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1305152	Eh
Final Single Point Energy	-1047.22295718
Nuclear Repulsion	1811.49482372	Eh
Zero point vibrational energy	0.32497517	Eh
Dispersion correction	-0.087246355	Eh


Total enthalpy	-1046.87508171	Eh
Final Gibbs free energy	-1046.93830526	Eh

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