DIMETHOMORPH_E_6

Title:	DIMETHOMORPH_E_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285628
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_6
Cl	-1.887436	5.815566	-0.104185
O	-4.362414	-4.110313	0.539813
O	-2.514839	0.098857	-1.173447
O	4.097111	-2.575487	-0.770526
O	5.600296	-0.813722	0.325670
N	-3.021769	-1.663471	0.184373
C	-2.762193	-2.513570	1.353224
C	-4.363544	-1.866763	-0.373638
C	-3.044788	-3.966101	1.010374
C	-4.580465	-3.358109	-0.622793
C	-2.138924	-0.806141	-0.292973
C	0.120038	0.190220	-0.003845
C	-0.749389	-0.866465	0.026728
C	1.555348	-0.036784	0.057026
C	-0.365207	1.585616	-0.023519
C	2.118145	-1.241971	-0.415171
C	2.395727	0.918423	0.617695
C	3.468173	-1.478545	-0.324131
C	0.107346	2.487213	-0.974566
C	-1.296044	2.020612	0.917436
C	4.310477	-0.499165	0.272366
C	3.757374	0.685086	0.734349
C	-0.369118	3.784635	-1.012171
C	-1.760540	3.322759	0.904444
C	-1.301854	4.196527	-0.071068
C	3.327782	-3.585620	-1.385417
C	6.510489	0.117288	0.888275
H	-3.441692	-2.188606	2.144720
H	-1.744615	-2.368455	1.700699
H	-4.474926	-1.341333	-1.320554
H	-5.102620	-1.489155	0.335945
H	-2.328353	-4.326313	0.259970
H	-2.951697	-4.582301	1.902496
H	-5.610397	-3.527687	-0.931462
H	-3.914508	-3.693254	-1.428934
H	-0.365774	-1.846483	0.266755
H	1.484157	-1.967235	-0.904160
H	1.987464	1.843476	1.000272
H	0.838571	2.164563	-1.704405
H	-1.636177	1.340856	1.689801
H	4.385443	1.435342	1.191052
H	-0.017855	4.479393	-1.762346
H	-2.465526	3.667400	1.648328
H	2.826684	-3.211825	-2.282566
H	2.586598	-3.995078	-0.692844
H	4.026820	-4.367968	-1.665004
H	6.272972	0.312460	1.936051
H	6.510363	1.053098	0.325704
H	7.489010	-0.347117	0.819148
H	-3.463113	0.256683	-1.174840

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	1.722002
O2	C9	1.406543
O2	C10	1.401788
O3	C11	1.317410
O3	H50	0.961319
O4	C26	1.410789
O4	C18	1.340937
O5	C27	1.418364
O5	C21	1.328691
N6	C7	1.468421
N6	C8	1.467332
N6	C11	1.319958
C7	C9	1.518964
C7	H28	1.092605
C7	H29	1.085017
C8	C10	1.527497
C8	H31	1.091938
C8	H30	1.088638
C9	H32	1.098243
C9	H33	1.088233
C10	H35	1.098037
C10	H34	1.088482
C11	C13	1.427114
C12	C15	1.477491
C12	C14	1.454425
C12	C13	1.368730
C13	H36	1.079448
C14	C16	1.411448
C14	C17	1.390326
C15	C20	1.393225
C15	C19	1.393081
C16	C18	1.373620
C16	H37	1.080305
C17	C22	1.386412
C17	H38	1.081095
C18	C21	1.422839
C19	C23	1.382655
C19	H39	1.082339
C20	C24	1.382574
C20	H40	1.083654
C21	C22	1.386291
C22	H41	1.079783
C23	C25	1.387561
C23	H42	1.081128
C24	C25	1.387619
C24	H43	1.081271
C26	H45	1.093923
C26	H44	1.093480
C26	H46	1.085768
C27	H47	1.091944
C27	H48	1.091891
C27	H49	1.085336

Total SCF energy

	Value	Units
Total Energy	-1629.77842666	Eh
Nuclear Repulsion	2564.85155346	Eh
Electronic Energy	-4194.62998012	Eh
One Electron Energy	-7302.26889347	Eh
Two Electron Energy	3107.63891334	Eh
Potential Energy	-3253.85180657	Eh
Kinetic Energy	1624.07337991	Eh
Virial Ratio	2.00351280
Dispersion correction	-0.024304860	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.59792	-5.42398	-1.82606
y	-30.82075	29.03443	-1.78632
z	1.47833	-1.45365	0.02468
μ [Debye]			6.49331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.77842666	Eh
Final Single Point Energy	-1629.8027944
Nuclear Repulsion	2564.85155346	Eh
Zero point vibrational energy	0.4132932	Eh
Dispersion correction	-0.024304860	Eh


Total enthalpy	-1629.36368289	Eh
Final Gibbs free energy	-1629.44136515	Eh

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