DIMETHOMORPH_E_3

Title:	DIMETHOMORPH_E_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285631
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_3
Cl	-0.348874	5.708060	-0.023856
O	5.865279	-2.471821	0.535797
O	2.571208	0.747196	-1.175893
O	-4.676754	-0.767013	0.901237
O	-4.641151	-3.284062	-0.316947
N	3.663620	-0.764337	0.138491
C	5.001020	-0.381600	-0.329764
C	3.705484	-1.710376	1.262324
C	5.822366	-1.642435	-0.592851
C	4.578772	-2.901626	0.907975
C	2.539506	-0.282761	-0.356371
C	0.059587	-0.250566	-0.184570
C	1.266685	-0.888481	-0.120892
C	-1.175749	-1.022085	-0.222185
C	-0.044119	1.223409	-0.144546
C	-2.356458	-0.487666	0.316354
C	-1.214634	-2.302490	-0.776131
C	-3.537571	-1.204104	0.327023
C	0.581902	1.947664	0.867138
C	-0.787268	1.906338	-1.105227
C	-3.569602	-2.487924	-0.266376
C	-2.395582	-3.010768	-0.801378
C	0.484451	3.326563	0.915500
C	-0.870640	3.286052	-1.080795
C	-0.234052	3.990383	-0.068225
C	-4.690594	0.521330	1.483033
C	-5.964463	-2.766065	-0.466485
H	5.481978	0.231608	0.435316
H	4.940034	0.184366	-1.257944
H	2.699472	-2.013092	1.532790
H	4.141730	-1.180282	2.112367
H	5.398995	-2.180728	-1.451019
H	6.846912	-1.362395	-0.830972
H	4.692493	-3.546847	1.776846
H	4.119795	-3.483529	0.097858
H	1.281064	-1.950970	0.067373
H	-2.326334	0.489183	0.775176
H	-0.335005	-2.725340	-1.243223
H	1.125576	1.423994	1.644644
H	-1.287711	1.353717	-1.890046
H	-2.450673	-3.990000	-1.257083
H	0.952547	3.887559	1.712566
H	-1.429339	3.818243	-1.838143
H	-4.462155	1.292748	0.743083
H	-3.983985	0.587531	2.314115
H	-5.698770	0.670258	1.857854
H	-5.975064	-1.920614	-1.153976
H	-6.380772	-2.467762	0.491750
H	-6.543571	-3.583713	-0.886855
H	3.391302	1.246572	-1.128531

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	1.722082
O2	C10	1.406538
O2	C9	1.401274
O3	C11	1.316599
O3	H50	0.961340
O4	C26	1.413685
O4	C18	1.348521
O5	C27	1.428929
O5	C21	1.335893
N6	C8	1.469606
N6	C7	1.467784
N6	C11	1.319256
C7	C9	1.527589
C7	H28	1.092104
C7	H29	1.088832
C8	C10	1.518971
C8	H31	1.092650
C8	H30	1.084827
C9	H32	1.097932
C9	H33	1.088494
C10	H35	1.097980
C10	H34	1.088200
C11	C13	1.429133
C12	C15	1.478161
C12	C14	1.456953
C12	C13	1.366776
C13	H36	1.079135
C14	C16	1.403461
C14	C17	1.395638
C15	C20	1.393402
C15	C19	1.392822
C16	C18	1.381458
C16	H37	1.079657
C17	C22	1.377292
C17	H38	1.082000
C18	C21	1.414688
C19	C23	1.383184
C19	H39	1.083664
C20	C24	1.382447
C20	H40	1.082485
C21	C22	1.392090
C22	H41	1.081479
C23	C25	1.387306
C23	H42	1.081270
C24	C25	1.388029
C24	H43	1.081179
C26	H44	1.093067
C26	H45	1.092875
C26	H46	1.085859
C27	H47	1.089745
C27	H49	1.086566
C27	H48	1.086514

Total SCF energy

	Value	Units
Total Energy	-1629.77375971	Eh
Nuclear Repulsion	2573.17215111	Eh
Electronic Energy	-4202.94591081	Eh
One Electron Energy	-7318.91619651	Eh
Two Electron Energy	3115.97028569	Eh
Potential Energy	-3253.84416355	Eh
Kinetic Energy	1624.07040384	Eh
Virial Ratio	2.00351177
Dispersion correction	-0.025018006	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.65262	-2.10806	2.54456
y	-23.18915	22.57715	-0.61200
z	2.61876	-2.64762	-0.02886
μ [Debye]			6.65261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.77375971	Eh
Final Single Point Energy	-1629.79886036
Nuclear Repulsion	2573.17215111	Eh
Zero point vibrational energy	0.41294817	Eh
Dispersion correction	-0.025018006	Eh


Total enthalpy	-1629.35988327	Eh
Final Gibbs free energy	-1629.43803731	Eh

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