/YGG YGG-H_ct_027_OptFreq

Title:	/YGG YGG-H_ct_027_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303982
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_027_OptFreq
N	-2.934474	-2.214994	-0.068407
H	-3.358361	-1.743389	-0.850640
C	-3.669326	-3.295785	0.546416
C	-3.978979	-4.406258	-0.441242
H	-3.076458	-3.703715	1.364109
H	-4.609091	-2.936192	0.970040
O	-3.641383	-4.416296	-1.597760
C	-1.663158	-1.930831	0.230214
C	-0.996827	-0.883051	-0.642277
O	-1.047404	-2.519233	1.126664
N	-0.021482	-0.034776	0.039044
H	-1.753875	-0.229148	-1.075484
H	-0.547795	-1.421808	-1.474129
H	-0.308246	0.934163	0.056383
C	1.361608	-0.054752	-0.079443
C	2.180160	-1.329838	0.195816
O	1.985678	0.965041	-0.244010
H	3.093634	-0.942663	0.646586
O	-4.686235	-5.369203	0.144251
H	-4.887856	-6.053069	-0.509531
N	1.521078	-2.174731	1.250314
H	1.972915	-3.085166	1.308677
H	1.617719	-1.726974	2.160354
H	0.457069	-2.319663	1.117527
C	2.592586	-2.148136	-1.037034
H	3.229655	-2.969812	-0.692533
H	3.232880	-1.492159	-1.628712
C	1.452000	-2.658117	-1.875265
C	1.093339	-2.006117	-3.056232
C	0.679172	-3.739914	-1.461302
C	-0.047605	-2.365199	-3.755799
H	1.700619	-1.184005	-3.420120
C	-0.470166	-4.106463	-2.142973
H	0.966452	-4.319013	-0.588750
C	-0.862762	-3.391661	-3.275558
H	-0.335479	-1.847809	-4.662480
H	-1.066110	-4.943983	-1.803294
O	-2.004761	-3.657645	-3.943422
H	-2.582603	-4.204928	-3.398974

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	1.444342
N1	C8	1.336476
N1	H2	1.006966
C3	C4	1.518059
C3	H6	1.091752
C3	H5	1.089276
C4	O19	1.330517
C4	O7	1.204826
C8	C9	1.517590
C8	O10	1.236524
C9	N11	1.461187
C9	H12	1.090128
C9	H13	1.088056
N11	C15	1.388300
N11	H14	1.010632
C15	C16	1.540013
C15	O17	1.206865
C16	C25	1.536107
C16	N21	1.503396
C16	H18	1.089740
O19	H20	0.967344
N21	H24	1.082013
N21	H23	1.018822
N21	H22	1.018064
C25	C28	1.504543
C25	H26	1.095303
C25	H27	1.091039
C28	C29	1.395860
C28	C30	1.392449
C29	C31	1.385672
C29	H32	1.084929
C30	C33	1.385645
C30	H34	1.085925
C31	C35	1.395972
C31	H36	1.082882
C33	C35	1.395644
C33	H37	1.082576
C35	O38	1.349426
O38	H39	0.964284

Total SCF energy

	Value	Units
Total Energy	-1047.12775367	Eh
Nuclear Repulsion	1824.24996246	Eh
Electronic Energy	-2871.37771613	Eh
One Electron Energy	-5031.78194147	Eh
Two Electron Energy	2160.40422534	Eh
Potential Energy	-2089.12883805	Eh
Kinetic Energy	1042.00108439	Eh
Virial Ratio	2.00492002
Dispersion correction	-0.088595994	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.71301	-5.61446	0.09855
y	0.38820	-0.81483	-0.42663
z	3.66812	-1.26639	2.40172
μ [Debye]			6.20532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12775367	Eh
Final Single Point Energy	-1047.22236891
Nuclear Repulsion	1824.24996246	Eh
Zero point vibrational energy	0.32444244	Eh
Dispersion correction	-0.088595994	Eh


Total enthalpy	-1046.87523124	Eh
Final Gibbs free energy	-1046.93786242	Eh

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