/YGG YGG-H_tt_048_OptFreq

Title:	/YGG YGG-H_tt_048_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303550
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_048_OptFreq
N	0.221157	2.048697	-2.200358
H	1.054942	2.247624	-1.669051
C	0.360553	1.895849	-3.623391
C	0.886004	0.506878	-3.986104
H	-0.609103	2.042574	-4.102986
H	1.050416	2.648887	-4.009474
O	1.246438	-0.297970	-3.169397
C	-0.742195	1.324925	-1.570243
C	-0.572895	1.192216	-0.058203
O	-1.643915	0.755803	-2.154448
N	0.143461	-0.055956	0.206463
H	-1.557520	1.134047	0.399510
H	-0.010950	2.017133	0.375640
H	-0.379251	-0.900366	0.015000
C	1.486133	-0.104022	0.012529
C	2.143433	-1.488323	0.145459
O	2.190504	0.867381	-0.164700
H	3.214695	-1.296300	0.139018
O	0.940841	0.223322	-5.291261
H	0.598561	0.945977	-5.828433
N	1.812323	-2.032234	1.525340
H	2.462140	-2.774365	1.785916
H	1.846562	-1.304131	2.238953
H	0.869785	-2.442894	1.505110
C	1.776618	-2.548510	-0.907648
H	2.491574	-3.371130	-0.812102
H	1.939845	-2.088504	-1.881964
C	0.363669	-3.071005	-0.787135
C	-0.674646	-2.520031	-1.539999
C	0.052321	-4.109192	0.098626
C	-1.982100	-2.952278	-1.380128
H	-0.460860	-1.737370	-2.257472
C	-1.249684	-4.553308	0.267213
H	0.847233	-4.626049	0.632547
C	-2.277730	-3.964913	-0.468187
H	-2.771017	-2.498153	-1.970227
H	-1.484800	-5.366788	0.941885
O	-3.529823	-4.428053	-0.260822
H	-4.154643	-3.991008	-0.845712

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	1.437990
N1	C8	1.359757
N1	H2	1.008492
C3	C4	1.528692
C3	H6	1.091805
C3	H5	1.091683
C4	O19	1.336730
C4	O7	1.201958
C8	C9	1.527265
C8	O10	1.215851
C9	N11	1.463266
C9	H13	1.088343
C9	H12	1.087369
N11	C15	1.357457
N11	H14	1.011392
C15	C16	1.538182
C15	O17	1.212919
C16	C25	1.538696
C16	N21	1.519719
C16	H18	1.088355
O19	H20	0.963296
N21	H24	1.028314
N21	H22	1.020255
N21	H23	1.020073
C25	C28	1.511274
C25	H26	1.094073
C25	H27	1.089743
C28	C30	1.399765
C28	C29	1.395878
C29	C31	1.386302
C29	H32	1.083065
C30	C33	1.385957
C30	H34	1.088163
C31	C35	1.394440
C31	H36	1.084821
C33	C35	1.394238
C33	H37	1.082687
C35	O38	1.351013
O38	H39	0.960992

Total SCF energy

	Value	Units
Total Energy	-1047.12210433	Eh
Nuclear Repulsion	1816.13724298	Eh
Electronic Energy	-2863.25934731	Eh
One Electron Energy	-5016.52904007	Eh
Two Electron Energy	2153.26969276	Eh
Potential Energy	-2090.01313530	Eh
Kinetic Energy	1042.89103097	Eh
Virial Ratio	2.00405706
Dispersion correction	-0.087478954	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.63498	-2.06656	1.56842
y	-2.14413	1.83171	-0.31242
z	6.31764	-3.83815	2.47949
μ [Debye]			7.49956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12210433	Eh
Final Single Point Energy	-1047.20958318
Nuclear Repulsion	1816.13724298	Eh
Zero point vibrational energy	0.32485115	Eh
Dispersion correction	-0.087478954	Eh


Total enthalpy	-1046.86348219	Eh
Final Gibbs free energy	-1046.9310802	Eh

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