Etoxazole_CONF35_octanol

Title:	Etoxazole_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343074
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_CONF35_octanol
F	4.515220	-1.165300	-1.717281
F	2.014791	1.070427	1.550333
O	1.736640	-1.379040	-1.446432
O	-0.428656	-0.853822	0.500337
N	1.230034	0.799309	-1.253821
C	-5.042416	0.994191	0.651906
C	-3.687988	0.779888	-0.019073
C	0.119995	0.222509	-2.017758
C	-1.197303	0.397680	-1.305878
C	-6.145640	0.418614	-0.244705
C	-5.277075	2.497465	0.843953
C	-5.134524	0.316032	2.018008
C	-2.669545	0.048804	0.588022
C	-1.440839	-0.148881	-0.039701
C	-3.442668	1.320145	-1.279791
C	0.564949	-1.235715	-2.261956
C	-2.217741	1.128771	-1.898591
C	2.008828	-0.153723	-0.973622
C	3.206114	-0.056259	-0.126405
C	-0.535867	-1.429061	1.795307
C	4.428882	-0.593447	-0.514142
C	3.168436	0.558741	1.120564
C	-1.290770	-2.740843	1.799516
C	5.557806	-0.536351	0.275366
C	4.270957	0.635874	1.946862
C	5.465236	0.082253	1.512852
H	0.041473	0.749708	-2.970699
H	-6.007610	-0.652230	-0.407240
H	-6.175278	0.901778	-1.222225
H	-7.124936	0.560160	0.218283
H	-6.245140	2.675223	1.317852
H	-5.274131	3.038153	-0.103473
H	-4.509508	2.941019	1.481466
H	-6.120169	0.494637	2.451471
H	-4.397809	0.704096	2.724160
H	-5.002961	-0.766005	1.952846
H	-2.839568	-0.376818	1.565744
H	-4.203693	1.895380	-1.791789
H	-0.166704	-1.988166	-1.970646
H	0.844643	-1.406032	-3.303153
H	-2.046502	1.563259	-2.877163
H	0.494236	-1.600129	2.108923
H	-0.968004	-0.715464	2.503051
H	-0.825987	-3.461042	1.125139
H	-2.337295	-2.631928	1.513931
H	-1.266583	-3.164301	2.804630
H	6.488277	-0.963970	-0.072700
H	4.192966	1.116819	2.912465
H	6.338536	0.134443	2.148516

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	1.334921
F2	C22	1.333199
O3	C16	1.434741
O3	C18	1.341282
O4	C20	1.421035
O4	C14	1.346513
N5	C18	1.262260
N5	C8	1.465771
C6	C7	1.526635
C6	C11	1.533551
C6	C10	1.533722
C6	C12	1.527946
C7	C15	1.393366
C7	C13	1.392937
C8	C9	1.507558
C8	H27	1.091880
C8	C16	1.544032
C9	C14	1.400444
C9	C17	1.388199
C10	H30	1.092435
C10	H28	1.091868
C10	H29	1.090812
C11	H32	1.090857
C11	H31	1.092396
C11	H33	1.091935
C12	H35	1.091784
C12	H36	1.091952
C12	H34	1.091460
C13	H37	1.079816
C13	C14	1.393856
C15	C17	1.385635
C15	H38	1.082680
C16	H40	1.091480
C16	H39	1.089202
C17	H41	1.084300
C18	C19	1.469956
C19	C22	1.390890
C19	C21	1.390709
C20	H42	1.090290
C20	H43	1.094013
C20	C23	1.513495
C21	C24	1.378787
C22	C25	1.379953
C23	H46	1.090943
C23	H45	1.090246
C23	H44	1.090639
C24	C26	1.386583
C24	H47	1.081566
C25	C26	1.386060
C25	H48	1.081564
C26	H49	1.081409

Solvation input


CPCM Dielectric	-0.02717616Eh
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	-1219.09801226	Eh
Nuclear Repulsion	2399.36087822	Eh
Electronic Energy	-3618.45889048	Eh
One Electron Energy	-6434.73904362	Eh
Two Electron Energy	2816.28015314	Eh
Potential Energy	-2433.01582432	Eh
Kinetic Energy	1213.91781206	Eh
Virial Ratio	2.00426734
Dispersion correction	-0.024937180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.39525	50.29315	-0.10209
y	-0.98828	0.08470	-0.90358
z	11.56022	-10.50789	1.05233
μ [Debye]			3.53509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09801226	Eh
Final Single Point Energy	-1219.12294944
CPCM Dielectric	-0.02717616	Eh
Nuclear Repulsion	2399.36087822	Eh
Dispersion correction	-0.024937180	Eh

Report data

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