DIMETHOMORPH_E_4

Title:	DIMETHOMORPH_E_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285630
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_4
Cl	-0.787971	5.681110	-0.192180
O	6.040757	-2.287238	0.061870
O	2.725795	1.047992	-0.567739
O	-4.668242	-0.918357	0.768504
O	-4.440554	-3.491693	-0.297739
N	3.741274	-0.691378	0.344882
C	5.048362	-0.080164	0.057089
C	3.874308	-1.961002	1.065840
C	5.917800	-1.095181	-0.673028
C	4.793398	-2.890709	0.285694
C	2.606629	-0.137437	-0.013415
C	0.104061	-0.232869	-0.019964
C	1.333305	-0.797353	0.124348
C	-1.091052	-1.067468	-0.103077
C	-0.097850	1.239767	-0.067520
C	-2.327751	-0.560524	0.323038
C	-1.036686	-2.374060	-0.588456
C	-3.474787	-1.330848	0.297121
C	0.263460	2.043186	1.014895
C	-0.693297	1.832554	-1.182781
C	-3.410352	-2.644528	-0.223240
C	-2.181503	-3.137797	-0.651018
C	0.045962	3.409199	0.983639
C	-0.893062	3.200560	-1.230424
C	-0.525596	3.982962	-0.143585
C	-4.780039	0.394809	1.279445
C	-5.768643	-3.045412	-0.579495
H	5.505308	0.189735	1.010919
H	4.916225	0.816810	-0.536887
H	2.907167	-2.418092	1.239610
H	4.319274	-1.734645	2.036908
H	5.495547	-1.299333	-1.665833
H	6.920103	-0.690922	-0.801075
H	4.971371	-3.797749	0.860499
H	4.322578	-3.168116	-0.667301
H	1.373536	-1.860002	0.293281
H	-2.374858	0.440814	0.724657
H	-0.111648	-2.780876	-0.974987
H	0.702375	1.590900	1.895775
H	-0.997976	1.216219	-2.019442
H	-2.162535	-4.140896	-1.054796
H	0.314207	4.029500	1.827509
H	-1.339812	3.661742	-2.100264
H	-4.539298	1.139025	0.515818
H	-4.134417	0.536923	2.149734
H	-5.816731	0.511999	1.580388
H	-5.760039	-2.239799	-1.313368
H	-6.272585	-2.715850	0.324960
H	-6.277064	-3.910711	-0.995870
H	1.856931	1.417501	-0.780180

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	1.718985
O2	C9	1.405771
O2	C10	1.403631
O3	C11	1.314046
O3	H50	0.967777
O4	C26	1.413494
O4	C18	1.347845
O5	C27	1.429116
O5	C21	1.335872
N6	C7	1.471355
N6	C8	1.466091
N6	C11	1.312496
C7	C9	1.522909
C7	H28	1.091530
C7	H29	1.083896
C8	C10	1.522402
C8	H31	1.091882
C8	H30	1.083738
C9	H32	1.098015
C9	H33	1.088316
C10	H35	1.098556
C10	H34	1.088484
C11	C13	1.440771
C12	C15	1.487174
C12	C14	1.460054
C12	C13	1.360334
C13	H36	1.076745
C14	C16	1.402851
C14	C17	1.394895
C15	C20	1.396338
C15	C19	1.395582
C16	C18	1.381942
C16	H37	1.079905
C17	C22	1.377612
C17	H38	1.081943
C18	C21	1.414455
C19	C23	1.383573
C19	H39	1.083124
C20	C24	1.383335
C20	H40	1.082913
C21	C22	1.391538
C22	H41	1.081482
C23	C25	1.387990
C23	H42	1.081131
C24	C25	1.388670
C24	H43	1.081155
C26	H44	1.093133
C26	H45	1.092898
C26	H46	1.085832
C27	H47	1.089796
C27	H48	1.086558
C27	H49	1.086555

Total SCF energy

	Value	Units
Total Energy	-1629.78449740	Eh
Nuclear Repulsion	2571.75153213	Eh
Electronic Energy	-4201.53602953	Eh
One Electron Energy	-7315.45837312	Eh
Two Electron Energy	3113.92234359	Eh
Potential Energy	-3253.85695520	Eh
Kinetic Energy	1624.07245780	Eh
Virial Ratio	2.00351711
Dispersion correction	-0.025041628	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.90039	-3.43085	1.46954
y	-23.17547	22.82906	-0.34641
z	1.79296	-1.68873	0.10423
μ [Debye]			3.84680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.7844974	Eh
Final Single Point Energy	-1629.80960456
Nuclear Repulsion	2571.75153213	Eh
Zero point vibrational energy	0.4133653	Eh
Dispersion correction	-0.025041628	Eh


Total enthalpy	-1629.37029237	Eh
Final Gibbs free energy	-1629.44842921	Eh

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