Etoxazole_CONF5_octanol

Title:	Etoxazole_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343069
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_CONF5_octanol
F	2.547258	2.237663	-0.741821
F	4.711732	-1.692830	0.611334
O	2.043625	-1.230823	1.060265
O	-2.073461	-2.479448	0.052934
N	1.380918	-0.407020	-0.915174
C	-4.719603	1.732068	0.307824
C	-3.426527	0.949823	0.096108
C	0.269683	-1.237131	-0.472932
C	-1.002596	-0.448088	-0.292668
C	-5.914365	0.823299	0.593857
C	-5.029408	2.550500	-0.951394
C	-4.544609	2.680787	1.499961
C	-3.383232	-0.441531	0.163680
C	-2.191542	-1.134478	-0.028727
C	-2.239069	1.627446	-0.169324
C	0.781910	-1.880786	0.839104
C	-1.051880	0.935540	-0.357689
C	2.268690	-0.467830	-0.018670
C	3.558758	0.235987	-0.049638
C	-3.228950	-3.306097	0.115587
C	3.658516	1.572699	-0.424273
C	4.750779	-0.399806	0.285069
C	-3.960873	-3.400837	-1.206142
C	4.859391	2.251253	-0.457196
C	5.973735	0.236529	0.261860
C	6.016223	1.571117	-0.110194
H	0.100430	-2.009853	-1.227474
H	-5.774996	0.230643	1.500223
H	-6.121116	0.136926	-0.229952
H	-6.810277	1.429177	0.740686
H	-5.951241	3.121242	-0.817306
H	-5.162949	1.905381	-1.822173
H	-4.236938	3.262975	-1.185042
H	-3.737822	3.397713	1.340992
H	-4.323037	2.129907	2.416350
H	-5.459900	3.252261	1.670546
H	-4.290021	-0.990291	0.371627
H	-2.225645	2.708316	-0.232717
H	0.144850	-1.693920	1.702997
H	0.952108	-2.954157	0.746951
H	-0.144144	1.488751	-0.559368
H	-2.849579	-4.287655	0.400311
H	-3.897364	-2.981837	0.918907
H	-4.380176	-2.447293	-1.527794
H	-4.787229	-4.106287	-1.108266
H	-3.301795	-3.768035	-1.993768
H	4.885300	3.293219	-0.746084
H	6.872789	-0.304460	0.524670
H	6.965485	2.088674	-0.132742

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	1.333382
F2	C22	1.334123
O3	C16	1.436415
O3	C18	1.340490
O4	C14	1.352611
O4	C20	1.422121
N5	C8	1.455852
N5	C18	1.263153
C6	C7	1.526033
C6	C12	1.533584
C6	C11	1.533441
C6	C10	1.528114
C7	C15	1.392725
C7	C13	1.393667
C8	H27	1.093197
C8	C9	1.507905
C8	C16	1.548582
C9	C14	1.397995
C9	C17	1.386031
C10	H28	1.091863
C10	H29	1.092023
C10	H30	1.091469
C11	H33	1.090972
C11	H31	1.092475
C11	H32	1.091910
C12	H34	1.090944
C12	H35	1.091939
C12	H36	1.092447
C13	H37	1.080114
C13	C14	1.391877
C15	H38	1.082811
C15	C17	1.386951
C16	H40	1.090681
C16	H39	1.089530
C17	H41	1.081990
C18	C19	1.469896
C19	C22	1.391825
C19	C21	1.391798
C20	C23	1.513821
C20	H43	1.094187
C20	H42	1.090159
C21	C24	1.379717
C22	C25	1.378797
C23	H46	1.090675
C23	H44	1.090193
C23	H45	1.090919
C24	H47	1.081582
C24	C26	1.386094
C25	C26	1.386129
C25	H48	1.081682
C26	H49	1.081421

Solvation input


CPCM Dielectric	-0.02390798Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.09873309	Eh
Nuclear Repulsion	2325.51695664	Eh
Electronic Energy	-3544.61568973	Eh
One Electron Energy	-6286.62314880	Eh
Two Electron Energy	2742.00745907	Eh
Potential Energy	-2433.01899725	Eh
Kinetic Energy	1213.92026416	Eh
Virial Ratio	2.00426591
Dispersion correction	-0.023455978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.94527	56.54104	-0.40424
y	2.06839	-2.40903	-0.34064
z	0.90582	-0.36841	0.53741
μ [Debye]			1.91607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09873309	Eh
Final Single Point Energy	-1219.12218907
CPCM Dielectric	-0.02390798	Eh
Nuclear Repulsion	2325.51695664	Eh
Dispersion correction	-0.023455978	Eh

Report data

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