DIMETHOMORPH_E_1

Title:	DIMETHOMORPH_E_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285633
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_1
Cl	2.935338	5.473731	0.225024
O	3.380797	-4.976629	-0.061074
O	2.787207	-0.310658	0.565613
O	-4.476133	-1.587683	0.756679
O	-5.613257	0.717527	-0.310678
N	2.570370	-2.301070	-0.371494
C	1.938010	-3.376328	-1.140489
C	3.957857	-2.626397	-0.006305
C	2.042605	-4.681343	-0.363516
C	3.975285	-3.966833	0.716400
C	1.995455	-1.169263	-0.035413
C	-0.034801	0.293183	-0.137249
C	0.593922	-0.909446	-0.243100
C	-1.491141	0.379852	-0.140374
C	0.714108	1.574624	-0.046432
C	-2.285422	-0.695058	0.292950
C	-2.123332	1.537356	-0.591443
C	-3.663644	-0.628384	0.269481
C	0.558327	2.401529	1.067694
C	1.553135	1.984959	-1.083459
C	-4.292120	0.531784	-0.249200
C	-3.500254	1.597372	-0.656071
C	1.251487	3.595125	1.160813
C	2.231453	3.188048	-1.007500
C	2.083561	3.984603	0.119865
C	-3.899614	-2.757898	1.295952
C	-6.511478	-0.351633	-0.614269
H	2.485760	-3.464783	-2.080932
H	0.907426	-3.137350	-1.376306
H	4.371015	-1.842859	0.618381
H	4.538589	-2.688058	-0.928447
H	1.445103	-4.617261	0.556387
H	1.659802	-5.501262	-0.968633
H	5.004455	-4.267960	0.902127
H	3.460283	-3.874598	1.681779
H	-0.016116	-1.773857	-0.444596
H	-1.810399	-1.564955	0.722875
H	-1.540639	2.382178	-0.932013
H	-0.108554	2.104943	1.867573
H	1.660084	1.364475	-1.964736
H	-4.002896	2.478432	-1.030819
H	1.141539	4.229060	2.029601
H	2.870116	3.512740	-1.817086
H	-3.269096	-2.527937	2.158819
H	-3.315403	-3.294607	0.543231
H	-4.728657	-3.381816	1.616280
H	-6.782855	-0.902328	0.282288
H	-6.074950	-1.029272	-1.347824
H	-7.390346	0.125531	-1.039186
H	2.319457	0.515913	0.754037

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	1.718745
O2	C10	1.406261
O2	C9	1.403361
O3	C11	1.313509
O3	H50	0.968253
O4	C26	1.411592
O4	C18	1.348241
O5	C27	1.429011
O5	C21	1.335546
N6	C8	1.471163
N6	C7	1.465405
N6	C11	1.313189
C7	C9	1.522397
C7	H28	1.091919
C7	H29	1.083893
C8	C10	1.522949
C8	H31	1.091512
C8	H30	1.083911
C9	H32	1.098789
C9	H33	1.088564
C10	H35	1.098040
C10	H34	1.088284
C11	C13	1.440463
C12	C15	1.487012
C12	C14	1.458920
C12	C13	1.361181
C13	H36	1.077011
C14	C16	1.405021
C14	C17	1.393895
C15	C19	1.396179
C15	C20	1.395624
C16	C18	1.380033
C16	H37	1.080372
C17	C22	1.379744
C17	H38	1.081316
C18	C21	1.417745
C19	C23	1.383406
C19	H39	1.082820
C20	C24	1.383224
C20	H40	1.083092
C21	C22	1.388551
C22	H41	1.081366
C23	C25	1.388385
C23	H42	1.081090
C24	C25	1.388281
C24	H43	1.081085
C26	H45	1.093594
C26	H44	1.093149
C26	H46	1.085908
C27	H48	1.089887
C27	H47	1.086612
C27	H49	1.086577

Total SCF energy

	Value	Units
Total Energy	-1629.78378390	Eh
Nuclear Repulsion	2565.98799870	Eh
Electronic Energy	-4195.77178260	Eh
One Electron Energy	-7303.87657662	Eh
Two Electron Energy	3108.10479402	Eh
Potential Energy	-3253.85541477	Eh
Kinetic Energy	1624.07163088	Eh
Virial Ratio	2.00351718
Dispersion correction	-0.024830631	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.29912	12.10647	0.80735
y	-34.74473	32.45813	-2.28660
z	-0.53077	0.41041	-0.12036
μ [Debye]			6.17131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.7837839	Eh
Final Single Point Energy	-1629.8086677
Nuclear Repulsion	2565.9879987	Eh
Zero point vibrational energy	0.41330443	Eh
Dispersion correction	-0.024830631	Eh


Total enthalpy	-1629.36942307	Eh
Final Gibbs free energy	-1629.44758347	Eh

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