Etoxazole_CONF7_water

Title:	Etoxazole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343040
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23F2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Etoxazole_CONF7_water
F	2.593782	-2.526545	0.639917
F	3.797594	1.861870	-0.508013
O	1.750212	-1.355153	-1.648822
O	-0.617169	-1.140821	0.175036
N	1.248730	0.762257	-1.089303
C	-5.037332	1.031815	0.466790
C	-3.693994	0.849260	-0.231913
C	0.211377	0.368205	-2.044752
C	-1.157443	0.478152	-1.426507
C	-4.797622	1.539715	1.893813
C	-5.772902	-0.312606	0.521033
C	-5.930334	2.038424	-0.256376
C	-2.766765	-0.049541	0.302574
C	-1.523098	-0.246825	-0.282130
C	-3.339700	1.544169	-1.381369
C	0.643069	-1.036546	-2.505792
C	-2.088405	1.355893	-1.956609
C	1.996259	-0.249232	-0.927512
C	3.122777	-0.324203	0.012438
C	-0.673288	-1.593794	1.524372
C	3.380654	-1.456854	0.781259
C	3.973195	0.759556	0.219972
C	-0.310041	-0.510487	2.515796
C	4.399742	-1.520834	1.707966
C	5.003624	0.740566	1.136074
C	5.208887	-0.409602	1.881371
H	0.233818	1.055735	-2.892117
H	-4.283453	2.502626	1.889322
H	-4.197453	0.844021	2.482161
H	-5.748876	1.673501	2.413264
H	-6.741066	-0.194317	1.012082
H	-5.213568	-1.065355	1.078002
H	-5.954237	-0.705215	-0.481177
H	-6.161220	1.725645	-1.276201
H	-5.479318	3.031202	-0.301719
H	-6.877404	2.136481	0.276559
H	-3.030927	-0.604037	1.193694
H	-4.019259	2.248828	-1.839057
H	-0.123275	-1.804241	-2.404414
H	0.998717	-1.033422	-3.537257
H	-1.824109	1.923729	-2.841277
H	-1.649906	-2.029267	1.752598
H	0.050216	-2.405822	1.573139
H	-1.028823	0.309422	2.520592
H	0.678900	-0.101149	2.304863
H	-0.288877	-0.934621	3.520144
H	4.550203	-2.422551	2.285551
H	5.635666	1.609401	1.257911
H	6.010201	-0.440608	2.606250

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.335434
F2	C22	1.332627
O3	C16	1.435853
O3	C18	1.343089
O4	C20	1.424444
O4	C14	1.352382
N5	C18	1.268103
N5	C8	1.464330
C6	C10	1.533564
C6	C12	1.527640
C6	C11	1.533451
C6	C7	1.525146
C7	C13	1.397596
C7	C15	1.389126
C8	H27	1.091434
C8	C16	1.540208
C8	C9	1.505983
C9	C14	1.403173
C9	C17	1.384965
C10	H30	1.092068
C10	H28	1.091599
C10	H29	1.091030
C11	H31	1.092000
C11	H33	1.091535
C11	H32	1.090734
C12	H35	1.091366
C12	H36	1.091135
C12	H34	1.091413
C13	C14	1.388347
C13	H37	1.082286
C15	C17	1.389996
C15	H38	1.080659
C16	H40	1.091062
C16	H39	1.089457
C17	H41	1.083941
C18	C19	1.469071
C19	C22	1.393131
C19	C21	1.393013
C20	H43	1.088681
C20	C23	1.512754
C20	H42	1.093392
C21	C24	1.378920
C22	C25	1.378908
C23	H46	1.090437
C23	H45	1.090896
C23	H44	1.090377
C24	H47	1.081359
C24	C26	1.385504
C25	H48	1.081293
C25	C26	1.385816
C26	H49	1.080979

Solvation input


CPCM Dielectric	-0.03143234Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.08785059	Eh
Nuclear Repulsion	2412.97348195	Eh
Electronic Energy	-3632.06133254	Eh
One Electron Energy	-6462.16454467	Eh
Two Electron Energy	2830.10321214	Eh
Potential Energy	-2433.00427326	Eh
Kinetic Energy	1213.91642267	Eh
Virial Ratio	2.00426012
Dispersion correction	-0.025817427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.74006	47.70445	-0.03561
y	5.60420	-6.29063	-0.68643
z	11.67591	-10.58109	1.09482
μ [Debye]			3.28580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08785059	Eh
Final Single Point Energy	-1219.11366801
CPCM Dielectric	-0.03143234	Eh
Nuclear Repulsion	2412.97348195	Eh
Dispersion correction	-0.025817427	Eh

Report data

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