/YGG YGG-H_cc_083_OptFreq

Title:	/YGG YGG-H_cc_083_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304076
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_083_OptFreq
N	-1.107014	-2.693587	-2.336113
H	-0.753086	-3.027452	-3.220304
C	-1.901214	-3.615434	-1.563211
C	-1.039233	-4.476425	-0.630050
H	-2.641164	-3.089494	-0.953456
H	-2.462081	-4.251274	-2.250046
O	0.107029	-4.214424	-0.385158
C	-0.373052	-1.681802	-1.814195
C	-0.776911	-1.174526	-0.421889
O	0.557131	-1.183571	-2.430334
N	0.019607	-0.049442	0.006213
H	-0.706094	-1.995037	0.292506
H	-1.821151	-0.860445	-0.445861
H	-0.391852	0.869331	-0.060395
C	1.371871	-0.031189	-0.004843
C	2.130629	-1.363324	-0.022278
O	2.034161	0.988438	0.007905
H	1.520733	-2.235011	-0.241657
O	-1.644395	-5.518427	-0.059168
H	-2.551988	-5.631277	-0.362340
N	3.074131	-1.200673	-1.175492
H	3.799044	-1.921767	-1.139760
H	2.530011	-1.244463	-2.044808
H	3.497938	-0.270348	-1.096839
C	2.931179	-1.588381	1.263679
H	2.216901	-1.818594	2.057339
H	3.434076	-0.659139	1.537598
C	3.931623	-2.705719	1.080783
C	5.297387	-2.439501	1.057839
C	3.506868	-4.022351	0.871941
C	6.224634	-3.452315	0.840609
H	5.652836	-1.428673	1.232425
C	4.418018	-5.038444	0.653140
H	2.448119	-4.261709	0.885867
C	5.785495	-4.756756	0.639078
H	7.285766	-3.226681	0.839127
H	4.093120	-6.060228	0.502578
O	6.628005	-5.794702	0.423471
H	7.541861	-5.502883	0.472459

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	1.441504
N1	C8	1.354551
N1	H2	1.009220
C3	C4	1.534636
C3	H5	1.093590
C3	H6	1.091149
C4	O19	1.333377
C4	O7	1.201055
C8	C9	1.535886
C8	O10	1.221925
C9	N11	1.443443
C9	H13	1.090715
C9	H12	1.090236
N11	C15	1.352432
N11	H14	1.008900
C15	C16	1.533167
C15	O17	1.215907
C16	C25	1.531410
C16	N21	1.498851
C16	H18	1.086250
O19	H20	0.963521
N21	H23	1.026496
N21	H24	1.025331
N21	H22	1.023109
C25	C28	1.510888
C25	H26	1.092285
C25	H27	1.091525
C28	C30	1.399125
C28	C29	1.391657
C29	C31	1.390240
C29	H32	1.085632
C30	C33	1.382213
C30	H34	1.085558
C31	C35	1.391051
C31	H36	1.084857
C33	C35	1.396259
C33	H37	1.082714
C35	O38	1.354120
O38	H39	0.960568

Total SCF energy

	Value	Units
Total Energy	-1047.13496413	Eh
Nuclear Repulsion	1746.20652439	Eh
Electronic Energy	-2793.34148852	Eh
One Electron Energy	-4876.50202280	Eh
Two Electron Energy	2083.16053428	Eh
Potential Energy	-2089.12694990	Eh
Kinetic Energy	1041.99198577	Eh
Virial Ratio	2.00493572
Dispersion correction	-0.085158437	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41215	-0.56006	-1.97221
y	1.29697	-1.26179	0.03518
z	0.13750	-1.42659	-1.28909
μ [Debye]			5.98948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13496413	Eh
Final Single Point Energy	-1047.22498619
Nuclear Repulsion	1746.20652439	Eh
Zero point vibrational energy	0.32496208	Eh
Dispersion correction	-0.085158437	Eh


Total enthalpy	-1046.87709669	Eh
Final Gibbs free energy	-1046.9406749	Eh

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