Etoxazole_CONF34_water

Title:	Etoxazole_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343049
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_CONF34_water
F	2.018889	1.489947	1.177032
F	4.496053	-1.768355	-1.100479
O	1.698201	-1.806016	-0.822760
O	-0.448474	-0.636900	0.742021
N	1.286961	0.315094	-1.446318
C	-4.995279	1.296589	0.175952
C	-3.642970	0.831600	-0.356537
C	0.164047	-0.463960	-1.979144
C	-1.151944	-0.023168	-1.391091
C	-5.125399	1.110046	1.686449
C	-6.109218	0.492483	-0.505500
C	-5.178373	2.785203	-0.142535
C	-2.661604	0.302134	0.478582
C	-1.431440	-0.120636	-0.022461
C	-3.361856	0.927662	-1.718225
C	0.570551	-1.924033	-1.704108
C	-2.137852	0.507062	-2.212956
C	2.015708	-0.500864	-0.805608
C	3.199674	-0.153610	-0.007491
C	-0.619808	-0.822194	2.142172
C	3.163730	0.840145	0.964787
C	4.411520	-0.818239	-0.165298
C	-1.422590	-2.059295	2.480397
C	4.256208	1.165107	1.742067
C	5.530452	-0.526157	0.584772
C	5.439911	0.472277	1.543047
H	0.103867	-0.297453	-3.055232
H	-4.379781	1.683984	2.239772
H	-5.034175	0.063164	1.982425
H	-6.107711	1.454074	2.014062
H	-6.105723	0.622215	-1.588487
H	-7.086122	0.815712	-0.139822
H	-6.012852	-0.574611	-0.296761
H	-5.152146	2.980783	-1.215279
H	-4.399720	3.389452	0.326633
H	-6.142494	3.137327	0.230343
H	-2.860776	0.218485	1.536679
H	-4.094549	1.332171	-2.404969
H	-0.197356	-2.527954	-1.223899
H	0.895460	-2.430671	-2.613782
H	-1.939525	0.591374	-3.275340
H	0.392910	-0.922127	2.532396
H	-1.051268	0.071203	2.601702
H	-2.454665	-2.000732	2.134646
H	-1.444147	-2.187183	3.563051
H	-0.966679	-2.950948	2.049234
H	4.177537	1.941491	2.490818
H	6.451583	-1.069139	0.423307
H	6.304177	0.710980	2.146933

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	1.333398
F2	C22	1.335825
O3	C18	1.343327
O3	C16	1.436070
O4	C20	1.422713
O4	C14	1.348029
N5	C18	1.267821
N5	C8	1.466889
C6	C10	1.527524
C6	C12	1.533274
C6	C7	1.525942
C6	C11	1.533566
C7	C15	1.393717
C7	C13	1.393139
C8	C9	1.507294
C8	H27	1.090556
C8	C16	1.540358
C9	C17	1.388748
C9	C14	1.400274
C10	H28	1.091566
C10	H30	1.091156
C10	H29	1.091735
C11	H32	1.092034
C11	H31	1.090735
C11	H33	1.091580
C12	H34	1.090742
C12	H36	1.092043
C12	H35	1.091575
C13	H37	1.079924
C13	C14	1.393945
C15	H38	1.082628
C15	C17	1.385586
C16	H40	1.090759
C16	H39	1.088578
C17	H41	1.084021
C18	C19	1.469473
C19	C21	1.390743
C19	C22	1.391117
C20	H42	1.089889
C20	H43	1.093382
C20	C23	1.513035
C21	C24	1.379591
C22	C25	1.378378
C23	H44	1.090024
C23	H45	1.090394
C23	H46	1.090322
C24	C26	1.385920
C24	H47	1.081476
C25	H48	1.081380
C25	C26	1.386852
C26	H49	1.081024

Solvation input


CPCM Dielectric	-0.03248385Eh
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	-1219.08914607	Eh
Nuclear Repulsion	2400.51538994	Eh
Electronic Energy	-3619.60453602	Eh
One Electron Energy	-6437.32107119	Eh
Two Electron Energy	2817.71653517	Eh
Potential Energy	-2433.00043795	Eh
Kinetic Energy	1213.91129188	Eh
Virial Ratio	2.00426543
Dispersion correction	-0.024966771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.48712	50.30406	-0.18306
y	3.80595	-4.37413	-0.56818
z	9.73715	-8.38939	1.34776
μ [Debye]			3.74672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08914607	Eh
Final Single Point Energy	-1219.11411284
CPCM Dielectric	-0.03248385	Eh
Nuclear Repulsion	2400.51538994	Eh
Dispersion correction	-0.024966771	Eh

Report data

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