/YGG YGG-H_ct_062_OptFreq

Title:	/YGG YGG-H_ct_062_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303948
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_062_OptFreq
N	-3.108109	-1.498528	0.903356
H	-2.879748	-2.472321	0.801169
C	-4.322749	-1.153784	1.617321
C	-5.135474	-2.361596	2.022639
H	-4.087721	-0.600484	2.529707
H	-4.965753	-0.513705	1.011619
O	-6.225164	-2.292843	2.506550
C	-2.209094	-0.551712	0.587085
C	-0.937568	-1.062978	-0.099557
O	-2.366252	0.637498	0.791365
N	0.005089	0.037714	-0.119379
H	-1.192331	-1.376065	-1.116596
H	-0.546285	-1.915041	0.451258
H	-0.435460	0.951822	-0.054470
C	1.327700	0.011080	-0.071195
C	2.083487	-1.331755	0.054477
O	2.043539	1.013452	-0.104447
H	1.613816	-2.152481	-0.484324
O	-4.504227	-3.542937	1.790751
H	-5.128781	-4.240849	2.030642
N	3.404608	-1.004295	-0.588314
H	4.189495	-1.464065	-0.131827
H	3.429313	-1.210598	-1.585119
H	3.436017	0.042655	-0.457284
C	2.354372	-1.690628	1.527971
H	2.915905	-0.864703	1.974889
H	2.990506	-2.580604	1.548729
C	1.091033	-1.939114	2.310405
C	0.529194	-3.210118	2.373641
C	0.423682	-0.880796	2.927584
C	-0.690631	-3.420686	3.003505
H	1.042376	-4.054884	1.924539
C	-0.790513	-1.074359	3.559260
H	0.852118	0.115781	2.906189
C	-1.358051	-2.346996	3.588404
H	-1.117352	-4.417113	3.046995
H	-1.313688	-0.251900	4.030177
O	-2.566130	-2.471015	4.190099
H	-2.851391	-3.388417	4.187684

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	1.450498
N1	C8	1.343397
N1	H2	1.005417
C3	C4	1.511163
C3	H5	1.092624
C3	H6	1.090885
C4	O19	1.359342
C4	O7	1.194287
C8	C9	1.532856
C8	O10	1.216819
C9	N11	1.449316
C9	H12	1.094210
C9	H13	1.087433
N11	C15	1.323756
N11	H14	1.016804
C15	C16	1.546031
C15	O17	1.232185
C16	C25	1.540569
C16	N21	1.505248
C16	H18	1.088342
O19	H20	0.966797
N21	H24	1.055585
N21	H23	1.018230
N21	H22	1.017751
C25	C28	1.506643
C25	H26	1.094170
C25	H27	1.094146
C28	C30	1.395100
C28	C29	1.391083
C29	C31	1.388899
C29	H32	1.085669
C30	C33	1.382299
C30	H34	1.084980
C31	C35	1.392970
C31	H36	1.084827
C33	C35	1.393755
C33	H37	1.082550
C35	O38	1.355313
O38	H39	0.960732

Total SCF energy

	Value	Units
Total Energy	-1047.12012814	Eh
Nuclear Repulsion	1804.46354650	Eh
Electronic Energy	-2851.58367464	Eh
One Electron Energy	-4992.58608931	Eh
Two Electron Energy	2141.00241467	Eh
Potential Energy	-2089.09634206	Eh
Kinetic Energy	1041.97621392	Eh
Virial Ratio	2.00493669
Dispersion correction	-0.087624716	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.73167	-8.64134	5.09033
y	-4.32899	2.03339	-2.29560
z	-4.62587	1.88283	-2.74304
μ [Debye]			15.81347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12012814	Eh
Final Single Point Energy	-1047.21566468
Nuclear Repulsion	1804.4635465	Eh
Zero point vibrational energy	0.3234402	Eh
Dispersion correction	-0.087624716	Eh


Total enthalpy	-1046.86799019	Eh
Final Gibbs free energy	-1046.9311667	Eh

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