/YGG YGG-H_cc_011_OptFreq

Title:	/YGG YGG-H_cc_011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304145
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_011_OptFreq
N	-2.060512	-2.853942	1.146672
H	-2.494293	-3.073889	2.028440
C	-2.081761	-3.855624	0.114554
C	-0.740559	-4.548103	-0.149888
H	-2.831262	-4.600991	0.386169
H	-2.408553	-3.439269	-0.845368
O	0.327201	-4.048151	0.083351
C	-1.581275	-1.576675	1.076241
C	-0.896405	-1.168027	-0.228039
O	-1.718542	-0.784599	1.977393
N	-0.022513	-0.030038	-0.041162
H	-1.674932	-0.887246	-0.943263
H	-0.342037	-1.993145	-0.659370
H	-0.454715	0.871961	0.097149
C	1.311542	-0.018408	0.023385
C	2.105756	-1.332647	0.095708
O	1.984339	1.007251	0.033260
H	1.596574	-2.217311	-0.273783
O	-0.809426	-5.745329	-0.740865
H	-1.716418	-6.053208	-0.841605
N	3.299407	-1.040943	-0.783480
H	4.113780	-1.587735	-0.508366
H	3.115434	-1.193371	-1.773741
H	3.467411	-0.028059	-0.626820
C	2.661082	-1.558990	1.512640
H	3.375627	-0.754626	1.714370
H	3.212019	-2.504087	1.501201
C	1.631093	-1.578842	2.613353
C	1.057616	-2.770987	3.038442
C	1.290649	-0.397033	3.274218
C	0.160829	-2.788728	4.097274
H	1.320019	-3.701861	2.549084
C	0.397487	-0.400002	4.326525
H	1.740947	0.541378	2.966522
C	-0.171463	-1.601518	4.743370
H	-0.264536	-3.728885	4.434619
H	0.130466	0.513721	4.841249
O	-1.034691	-1.550534	5.787788
H	-1.310515	-2.435871	6.036027

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	1.438432
N1	C8	1.366031
N1	H2	1.007004
C3	C4	1.532410
C3	H6	1.096173
C3	H5	1.091375
C4	O19	1.336917
C4	O7	1.201858
C8	C9	1.528786
C8	O10	1.207602
C9	N11	1.446938
C9	H12	1.093841
C9	H13	1.083600
N11	C15	1.335666
N11	H14	1.009718
C15	C16	1.537280
C15	O17	1.226674
C16	C25	1.538608
C16	N21	1.510915
C16	H18	1.085551
O19	H20	0.963106
N21	H24	1.038606
N21	H22	1.018760
N21	H23	1.018674
C25	C28	1.507594
C25	H26	1.094656
C25	H27	1.094016
C28	C30	1.396179
C28	C29	1.389527
C29	C31	1.387684
C29	H32	1.083906
C30	C33	1.380253
C30	H34	1.085385
C31	C35	1.391878
C31	H36	1.085648
C33	C35	1.393235
C33	H37	1.082188
C35	O38	1.355939
O38	H39	0.959960

Total SCF energy

	Value	Units
Total Energy	-1047.10899260	Eh
Nuclear Repulsion	1831.21625672	Eh
Electronic Energy	-2878.32524932	Eh
One Electron Energy	-5047.45686430	Eh
Two Electron Energy	2169.13161498	Eh
Potential Energy	-2089.08899694	Eh
Kinetic Energy	1041.98000434	Eh
Virial Ratio	2.00492235
Dispersion correction	-0.086903418	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.16793	-3.18714	0.98079
y	-2.53724	0.79691	-1.74033
z	-5.90335	2.16210	-3.74125
μ [Debye]			10.78023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1089926	Eh
Final Single Point Energy	-1047.2016396
Nuclear Repulsion	1831.21625672	Eh
Zero point vibrational energy	0.32388551	Eh
Dispersion correction	-0.086903418	Eh


Total enthalpy	-1046.85436628	Eh
Final Gibbs free energy	-1046.91812054	Eh

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