Etoxazole_CONF34_octanol

Title:	Etoxazole_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343075
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_octanol
F	1.999644	1.546421	1.077180
F	4.498642	-1.816780	-1.021097
O	1.719721	-1.819012	-0.885158
O	-0.456908	-0.693878	0.717076
N	1.270146	0.310087	-1.430706
C	-4.981797	1.303178	0.187323
C	-3.637053	0.826303	-0.353408
C	0.163277	-0.462369	-1.995287
C	-1.158134	-0.040586	-1.404013
C	-5.103244	1.124614	1.700165
C	-6.106958	0.504788	-0.483202
C	-5.155716	2.792620	-0.135137
C	-2.659122	0.276777	0.472794
C	-1.435530	-0.155184	-0.036226
C	-3.360026	0.931212	-1.714815
C	0.580988	-1.928333	-1.749199
C	-2.141075	0.506049	-2.217290
C	2.014613	-0.511509	-0.826797
C	3.186580	-0.157775	-0.014125
C	-0.606766	-0.855833	2.120185
C	3.138348	0.872725	0.919904
C	4.394685	-0.839555	-0.117427
C	-1.411111	-2.084394	2.489824
C	4.214200	1.211738	1.714268
C	5.497103	-0.532696	0.651650
C	5.394188	0.499138	1.571948
H	0.111609	-0.268508	-3.068672
H	-4.347877	1.693323	2.246169
H	-5.022554	0.078365	2.002039
H	-6.079068	1.481035	2.035223
H	-6.110046	0.629820	-1.567026
H	-7.080511	0.834732	-0.113659
H	-6.016919	-0.562830	-0.272902
H	-5.140307	2.985809	-1.208729
H	-4.366387	3.393069	0.321491
H	-6.112200	3.156426	0.246780
H	-2.855915	0.184059	1.530743
H	-4.090665	1.347670	-2.396701
H	-0.177820	-2.543170	-1.267479
H	0.892402	-2.419319	-2.672454
H	-1.943275	0.605084	-3.278712
H	0.410556	-0.956747	2.499382
H	-1.025085	0.046969	2.574770
H	-2.446539	-2.030263	2.152186
H	-1.422979	-2.193257	3.575134
H	-0.962134	-2.985611	2.070375
H	4.124169	2.015392	2.432853
H	6.416932	-1.088479	0.529174
H	6.246789	0.752321	2.186935

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	1.332385
F2	C22	1.335064
O3	C18	1.341615
O3	C16	1.433608
O4	C20	1.420353
O4	C14	1.347352
N5	C18	1.262520
N5	C8	1.463079
C6	C7	1.525823
C6	C10	1.528177
C6	C12	1.533840
C6	C11	1.533955
C7	C15	1.393262
C7	C13	1.393175
C8	C9	1.507857
C8	H27	1.091974
C8	C16	1.544051
C9	C17	1.387949
C9	C14	1.400329
C10	H28	1.091847
C10	H30	1.091573
C10	H29	1.091914
C11	H31	1.091016
C11	H33	1.091852
C11	H32	1.092351
C12	H34	1.090944
C12	H36	1.092281
C12	H35	1.091828
C13	H37	1.080083
C13	C14	1.393868
C15	H38	1.082700
C15	C17	1.385311
C16	H40	1.091075
C16	H39	1.088976
C17	H41	1.084228
C18	C19	1.469377
C19	C21	1.391642
C19	C22	1.391047
C20	H42	1.090375
C20	H43	1.093933
C20	C23	1.514254
C21	C24	1.379638
C22	C25	1.378756
C23	H44	1.090431
C23	H45	1.090821
C23	H46	1.090738
C24	C26	1.385794
C24	H47	1.081818
C25	H48	1.081656
C25	C26	1.386442
C26	H49	1.081314

Solvation input


CPCM Dielectric	-0.02729994Eh
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	-1219.09798932	Eh
Nuclear Repulsion	2401.29162654	Eh
Electronic Energy	-3620.38961586	Eh
One Electron Energy	-6438.63429648	Eh
Two Electron Energy	2818.24468062	Eh
Potential Energy	-2433.02267856	Eh
Kinetic Energy	1213.92468923	Eh
Virial Ratio	2.00426163
Dispersion correction	-0.024899845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.30209	50.15063	-0.15146
y	3.97108	-4.46944	-0.49836
z	9.93209	-8.63840	1.29369
μ [Debye]			3.54482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09798932	Eh
Final Single Point Energy	-1219.12288917
CPCM Dielectric	-0.02729994	Eh
Nuclear Repulsion	2401.29162654	Eh
Dispersion correction	-0.024899845	Eh

Report data

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