Etoxazole_CONF20_octanol

Title:	Etoxazole_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343083
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_CONF20_octanol
F	3.057268	-2.566785	-0.467249
F	3.669871	1.998984	0.472845
O	1.810465	-0.710337	-1.869117
O	-0.674326	-0.945795	0.245315
N	1.275290	1.026434	-0.556495
C	-5.240243	0.982310	0.537814
C	-3.806622	0.969198	0.015092
C	0.226772	0.992692	-1.573904
C	-1.162635	0.970874	-0.995152
C	-5.501765	2.304753	1.268424
C	-5.521331	-0.163894	1.508370
C	-6.206353	0.854102	-0.645759
C	-2.887735	-0.004435	0.401408
C	-1.584301	-0.012566	-0.092463
C	-3.382993	1.946633	-0.881941
C	0.588417	-0.230999	-2.445124
C	-2.084986	1.938273	-1.367778
C	2.066732	0.074604	-0.810425
C	3.267390	-0.261976	-0.032230
C	-0.999542	-1.924300	1.223111
C	3.718948	-1.572316	0.127250
C	4.014469	0.720916	0.618031
C	0.233104	-2.750262	1.488852
C	4.814451	-1.901641	0.898501
C	5.120184	0.435542	1.391534
C	5.511488	-0.886149	1.532016
H	0.306932	1.906229	-2.169595
H	-6.522789	2.330752	1.656061
H	-5.380095	3.168391	0.612958
H	-4.823157	2.431558	2.114334
H	-6.556568	-0.110087	1.850053
H	-4.886798	-0.121388	2.395986
H	-5.387154	-1.142876	1.043673
H	-7.241288	0.855024	-0.295821
H	-6.043108	-0.077328	-1.191938
H	-6.101469	1.676491	-1.355066
H	-3.194740	-0.773669	1.094340
H	-4.060159	2.724419	-1.211732
H	-0.154576	-1.029122	-2.422368
H	0.775374	0.038088	-3.484889
H	-1.775811	2.710556	-2.063175
H	-1.334872	-1.439608	2.146018
H	-1.816435	-2.561041	0.866678
H	0.579503	-3.256610	0.588054
H	-0.003519	-3.515872	2.228498
H	1.045299	-2.142482	1.889303
H	5.111872	-2.936687	0.999794
H	5.664181	1.237648	1.871734
H	6.371861	-1.127159	2.141210

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	1.334248
F2	C22	1.331647
O3	C16	1.433510
O3	C18	1.342622
O4	C20	1.421029
O4	C14	1.346501
N5	C18	1.263662
N5	C8	1.461386
C6	C7	1.526001
C6	C10	1.533310
C6	C12	1.533183
C6	C11	1.527996
C7	C15	1.392663
C7	C13	1.393397
C8	C16	1.545067
C8	H27	1.093537
C8	C9	1.505285
C9	C17	1.387603
C9	C14	1.399930
C10	H29	1.091013
C10	H28	1.092441
C10	H30	1.091857
C11	H33	1.091949
C11	H32	1.091925
C11	H31	1.091494
C12	H34	1.092496
C12	H35	1.092027
C12	H36	1.091073
C13	C14	1.393885
C13	H37	1.079874
C15	C17	1.385976
C15	H38	1.082713
C16	H40	1.090171
C16	H39	1.090668
C17	H41	1.084245
C18	C19	1.469848
C19	C22	1.395365
C19	C21	1.395109
C20	C23	1.507398
C20	H42	1.095048
C20	H43	1.095353
C21	C24	1.379641
C22	C25	1.379257
C23	H46	1.090605
C23	H45	1.090516
C23	H44	1.089870
C24	H47	1.081684
C24	C26	1.385073
C25	H48	1.081619
C25	C26	1.385540
C26	H49	1.081409

Solvation input


CPCM Dielectric	-0.02684095Eh
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	-1219.09876011	Eh
Nuclear Repulsion	2380.43332247	Eh
Electronic Energy	-3599.53208258	Eh
One Electron Energy	-6396.91930209	Eh
Two Electron Energy	2797.38721951	Eh
Potential Energy	-2433.01777682	Eh
Kinetic Energy	1213.91901672	Eh
Virial Ratio	2.00426696
Dispersion correction	-0.024586685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.49642	49.35603	-0.14039
y	-0.89134	-0.15356	-1.04491
z	8.60195	-8.09601	0.50593
μ [Debye]			2.97239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09876011	Eh
Final Single Point Energy	-1219.12334679
CPCM Dielectric	-0.02684095	Eh
Nuclear Repulsion	2380.43332247	Eh
Dispersion correction	-0.024586685	Eh

Report data

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