/YGG YGG-H_tc_001_OptFreq

Title:	/YGG YGG-H_tc_001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303904
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_tc_001_OptFreq
N	-1.414312	1.739408	2.936683
H	-1.312926	1.557786	3.923817
C	-2.650988	2.336841	2.499127
C	-3.711782	1.290391	2.133286
H	-3.024606	2.977257	3.299964
H	-2.492068	2.985409	1.633573
O	-3.460037	0.127178	1.997089
C	-0.568967	1.025604	2.165659
C	-0.689311	1.167424	0.640201
O	0.302416	0.325995	2.672835
N	-0.011652	0.056830	0.013352
H	-0.219735	2.105703	0.341211
H	-1.728130	1.172684	0.321746
H	-0.471528	-0.829384	0.159824
C	1.339414	0.033619	0.060330
C	2.034204	-1.325308	0.298079
O	2.048534	1.019008	0.084331
H	2.942712	-1.325419	-0.303526
O	-4.948235	1.761387	1.931590
H	-5.013596	2.707782	2.098310
N	2.472740	-1.115410	1.734606
H	2.904649	-1.942512	2.139421
H	3.129040	-0.332637	1.754465
H	1.642416	-0.810216	2.286896
C	1.310800	-2.669189	0.128152
H	2.041873	-3.454437	0.347987
H	1.083248	-2.765992	-0.935560
C	0.056981	-2.869880	0.948869
C	-1.200812	-2.800516	0.349972
C	0.107590	-3.071853	2.328753
C	-2.362888	-2.818723	1.105822
H	-1.278114	-2.710489	-0.729719
C	-1.041674	-3.099716	3.097868
H	1.059632	-3.226651	2.828417
C	-2.284545	-2.926653	2.491670
H	-3.329002	-2.733611	0.621637
H	-0.995975	-3.240725	4.170260
O	-3.371368	-2.890906	3.293363
H	-4.145608	-2.626024	2.789128

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	1.441440
N1	C8	1.348556
N1	H2	1.008811
C3	C4	1.534334
C3	H6	1.093197
C3	H5	1.091358
C4	O19	1.338407
C4	O7	1.197911
C8	C9	1.536756
C8	O10	1.227187
C9	N11	1.444154
C9	H12	1.090992
C9	H13	1.086548
N11	C15	1.352082
N11	H14	1.009116
C15	C16	1.544649
C15	O17	1.214256
C16	C25	1.535645
C16	N21	1.516569
C16	H18	1.089640
O19	H20	0.963188
N21	H24	1.042883
N21	H23	1.021694
N21	H22	1.017113
C25	C28	1.511924
C25	H26	1.095176
C25	H27	1.092078
C28	C30	1.395505
C28	C29	1.394823
C29	C31	1.386384
C29	H32	1.086192
C30	C33	1.383157
C30	H34	1.086283
C31	C35	1.392250
C31	H36	1.084000
C33	C35	1.393612
C33	H37	1.082588
C35	O38	1.350990
O38	H39	0.961178

Total SCF energy

	Value	Units
Total Energy	-1047.11985058	Eh
Nuclear Repulsion	1840.74793265	Eh
Electronic Energy	-2887.86778323	Eh
One Electron Energy	-5065.52213403	Eh
Two Electron Energy	2177.65435080	Eh
Potential Energy	-2089.11342499	Eh
Kinetic Energy	1041.99357442	Eh
Virial Ratio	2.00491968
Dispersion correction	-0.088324699	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.21243	-4.76655	1.44588
y	-1.02534	2.00595	0.98061
z	-1.74345	1.98545	0.24200
μ [Debye]			4.48303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11985058	Eh
Final Single Point Energy	-1047.2142965
Nuclear Repulsion	1840.74793265	Eh
Zero point vibrational energy	0.32465335	Eh
Dispersion correction	-0.088324699	Eh


Total enthalpy	-1046.86665509	Eh
Final Gibbs free energy	-1046.92954209	Eh

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