/YGG YGG-H_cc_063_OptFreq

Title:	/YGG YGG-H_cc_063_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304096
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_063_OptFreq
N	-2.437912	-1.902643	1.776427
H	-2.726487	-1.999748	2.738704
C	-3.260225	-2.533651	0.761951
C	-4.104585	-3.674696	1.303943
H	-3.963154	-1.827788	0.304797
H	-2.655100	-2.962136	-0.036474
O	-4.611180	-4.496333	0.597962
C	-1.377945	-1.096691	1.562557
C	-0.945495	-0.909375	0.098514
O	-0.759810	-0.553328	2.458117
N	0.026428	0.150923	-0.029947
H	-1.805825	-0.665881	-0.527056
H	-0.542072	-1.847916	-0.285046
H	-0.314354	1.095734	0.074664
C	1.359905	0.074224	-0.066769
C	2.053494	-1.305185	-0.103676
O	2.076911	1.067715	-0.125207
H	1.661711	-1.888974	-0.936798
O	-4.243503	-3.627350	2.639640
H	-4.817198	-4.358506	2.906896
N	3.478829	-0.951308	-0.407329
H	3.823941	-1.329759	-1.284228
H	3.449462	0.101457	-0.429607
H	4.083621	-1.233583	0.374030
C	1.986674	-2.112190	1.214059
H	2.250004	-3.147622	0.987957
H	0.962131	-2.104984	1.577766
C	2.916952	-1.560146	2.265027
C	4.169694	-2.142896	2.474133
C	2.575322	-0.428396	3.005044
C	5.069637	-1.608669	3.383481
H	4.438351	-3.052936	1.943150
C	3.464208	0.110913	3.919604
H	1.595739	0.019673	2.882452
C	4.717489	-0.472902	4.108710
H	6.034868	-2.067040	3.557168
H	3.181895	0.985487	4.496177
O	5.627396	0.009810	4.984625
H	5.277610	0.774332	5.449527

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	1.450356
N1	C8	1.348640
N1	H2	1.009298
C3	C4	1.519435
C3	H5	1.096057
C3	H6	1.089614
C4	O19	1.343736
C4	O7	1.195883
C8	C9	1.538025
C8	O10	1.216290
C9	N11	1.444080
C9	H12	1.091235
C9	H13	1.091205
N11	C15	1.336188
N11	H14	1.009824
C15	C16	1.544408
C15	O17	1.226596
C16	C25	1.546657
C16	N21	1.499671
C16	H18	1.090136
O19	H20	0.967027
N21	H23	1.053410
N21	H24	1.027606
N21	H22	1.015519
C25	C28	1.508212
C25	H26	1.092055
C25	H27	1.087209
C28	C29	1.397385
C28	C30	1.394702
C29	C31	1.386438
C29	H32	1.087333
C30	C33	1.384699
C30	H34	1.084148
C31	C35	1.392814
C31	H36	1.082563
C33	C35	1.395462
C33	H37	1.084904
C35	O38	1.352098
O38	H39	0.960717

Total SCF energy

	Value	Units
Total Energy	-1047.12360289	Eh
Nuclear Repulsion	1677.38290563	Eh
Electronic Energy	-2724.50650852	Eh
One Electron Energy	-4739.13832601	Eh
Two Electron Energy	2014.63181749	Eh
Potential Energy	-2089.08558878	Eh
Kinetic Energy	1041.96198589	Eh
Virial Ratio	2.00495375
Dispersion correction	-0.082887695	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.60541	-4.50960	1.09581
y	-1.29746	1.13425	-0.16321
z	-6.10506	3.81389	-2.29117
μ [Debye]			6.46880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12360289	Eh
Final Single Point Energy	-1047.2115563
Nuclear Repulsion	1677.38290563	Eh
Zero point vibrational energy	0.32342454	Eh
Dispersion correction	-0.082887695	Eh


Total enthalpy	-1046.8647406	Eh
Final Gibbs free energy	-1046.92919621	Eh

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