DIMETHOMORPH_E_2

Title:	DIMETHOMORPH_E_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285632
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C21H23ClNO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

50
DIMETHOMORPH_E_2
Cl	3.000208	5.189471	0.024849
O	4.363436	-3.913277	-1.007380
O	2.231071	-0.427157	1.536848
O	-4.743114	-1.540388	0.822618
O	-5.716787	0.546757	-0.746346
N	2.438669	-2.358995	0.332607
C	3.650723	-2.828297	1.014005
C	2.049608	-3.233729	-0.780545
C	4.770417	-3.028389	0.002160
C	3.246079	-3.425199	-1.704897
C	1.740245	-1.293304	0.675837
C	-0.202147	0.147494	0.101630
C	0.403240	-1.073062	0.222888
C	-1.643561	0.239242	-0.081833
C	0.582273	1.398687	0.077536
C	-2.499523	-0.743274	0.444175
C	-2.201714	1.298425	-0.797151
C	-3.866223	-0.680959	0.264366
C	0.236193	2.468160	0.900823
C	1.672524	1.531190	-0.779957
C	-4.413684	0.371016	-0.512259
C	-3.562552	1.346573	-1.016151
C	0.986155	3.629618	0.898888
C	2.414641	2.697209	-0.807901
C	2.072905	3.738919	0.043070
C	-4.246879	-2.590984	1.624345
C	-6.607251	-0.554405	-0.934347
H	3.408857	-3.783730	1.485097
H	3.958459	-2.150299	1.807415
H	1.230505	-2.781340	-1.331211
H	1.725644	-4.194071	-0.374229
H	5.068475	-2.062531	-0.428396
H	5.635594	-3.470722	0.492485
H	2.999672	-4.156403	-2.472378
H	3.488381	-2.473275	-2.196086
H	-0.169191	-1.962719	0.006523
H	-2.084445	-1.524030	1.065076
H	-1.567752	2.065189	-1.220232
H	-0.615656	2.383203	1.563065
H	1.922146	0.724270	-1.459072
H	-4.006674	2.146253	-1.592949
H	0.729277	4.452536	1.551290
H	3.245902	2.809435	-1.490223
H	-3.707059	-2.205141	2.492985
H	-3.595318	-3.254613	1.049165
H	-5.115813	-3.147950	1.962017
H	-6.972891	-0.930837	0.017136
H	-6.120786	-1.357252	-1.488048
H	-7.431890	-0.157426	-1.520096
H	3.182649	-0.496445	1.649755

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.721721
O2	C10	1.404719
O2	C9	1.402794
O3	C11	1.316230
O3	H50	0.960755
O4	C26	1.411654
O4	C18	1.348778
O5	C27	1.428576
O5	C21	1.335574
N6	C8	1.468208
N6	C7	1.467523
N6	C11	1.319583
C7	C9	1.522361
C7	H28	1.092373
C7	H29	1.088063
C8	C10	1.524018
C8	H31	1.091926
C8	H30	1.085734
C9	H32	1.098680
C9	H33	1.088397
C10	H35	1.098242
C10	H34	1.088303
C11	C13	1.428724
C12	C15	1.476949
C12	C14	1.455936
C12	C13	1.367828
C13	H36	1.079806
C14	C16	1.405238
C14	C17	1.394662
C15	C20	1.393377
C15	C19	1.393322
C16	C18	1.379885
C16	H37	1.080457
C17	C22	1.379188
C17	H38	1.081126
C18	C21	1.417572
C19	C23	1.382545
C19	H39	1.082326
C20	C24	1.382432
C20	H40	1.083803
C21	C22	1.389260
C22	H41	1.081401
C23	C25	1.387587
C23	H42	1.081115
C24	C25	1.387838
C24	H43	1.081274
C26	H45	1.093511
C26	H44	1.093076
C26	H46	1.085947
C27	H48	1.089861
C27	H49	1.086611
C27	H47	1.086606

Total SCF energy

	Value	Units
Total Energy	-1629.77273630	Eh
Nuclear Repulsion	2570.38594888	Eh
Electronic Energy	-4200.15868518	Eh
One Electron Energy	-7313.23564491	Eh
Two Electron Energy	3113.07695972	Eh
Potential Energy	-3253.84232658	Eh
Kinetic Energy	1624.06959028	Eh
Virial Ratio	2.00351164
Dispersion correction	-0.024937960	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.02414	10.50903	1.48489
y	-32.72130	29.62918	-3.09212
z	-0.48114	1.06706	0.58592
μ [Debye]			8.84510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.7727363	Eh
Final Single Point Energy	-1629.7977527
Nuclear Repulsion	2570.38594888	Eh
Zero point vibrational energy	0.41283351	Eh
Dispersion correction	-0.024937960	Eh


Total enthalpy	-1629.35888583	Eh
Final Gibbs free energy	-1629.43705822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License