Etoxazole_CONF7_octanol

Title:	Etoxazole_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343067
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_CONF7_octanol
F	2.657490	-2.577429	0.540971
F	3.736686	1.878333	-0.461890
O	1.750138	-1.373784	-1.672086
O	-0.585290	-1.088711	0.196368
N	1.262088	0.744664	-1.122217
C	-5.027903	1.036722	0.466483
C	-3.680301	0.866774	-0.229073
C	0.212840	0.353661	-2.064523
C	-1.148940	0.488719	-1.433150
C	-4.800566	1.533446	1.899711
C	-5.751858	-0.315002	0.503967
C	-5.925701	2.042497	-0.252232
C	-2.744318	-0.017227	0.315102
C	-1.501348	-0.214869	-0.270370
C	-3.333203	1.550904	-1.386651
C	0.620318	-1.068794	-2.502517
C	-2.084559	1.357592	-1.967630
C	2.002147	-0.266991	-0.960436
C	3.124458	-0.340787	-0.014244
C	-0.650524	-1.560760	1.536514
C	3.405559	-1.487346	0.725548
C	3.935649	0.763528	0.239361
C	-0.320668	-0.489305	2.552724
C	4.410261	-1.544352	1.669146
C	4.950875	0.750685	1.172731
C	5.179438	-0.413385	1.889299
H	0.239826	1.029153	-2.922671
H	-4.277626	2.491717	1.909751
H	-4.213742	0.829798	2.492369
H	-5.755853	1.672223	2.410981
H	-6.723922	-0.214232	0.991877
H	-5.187446	-1.068824	1.054852
H	-5.924663	-0.700577	-0.502772
H	-6.152625	1.736767	-1.275281
H	-5.483136	3.039759	-0.288479
H	-6.876176	2.130343	0.277165
H	-3.002026	-0.561480	1.214169
H	-4.016993	2.248015	-1.850024
H	-0.148095	-1.826618	-2.353419
H	0.942069	-1.099798	-3.544735
H	-1.828964	1.913311	-2.862864
H	-1.621475	-2.019950	1.745199
H	0.088761	-2.359441	1.581705
H	-1.054586	0.316974	2.567945
H	0.661307	-0.054482	2.361556
H	-0.300260	-0.933446	3.548961
H	4.580835	-2.457150	2.223682
H	5.552184	1.635400	1.332301
H	5.967781	-0.439640	2.629057

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	1.334900
F2	C22	1.331964
O3	C16	1.434966
O3	C18	1.339756
O4	C20	1.422349
O4	C14	1.349299
N5	C18	1.263846
N5	C8	1.463470
C6	C10	1.533806
C6	C12	1.527801
C6	C11	1.533843
C6	C7	1.526012
C7	C13	1.397730
C7	C15	1.388704
C8	H27	1.092445
C8	C16	1.543132
C8	C9	1.507089
C9	C14	1.404025
C9	C17	1.384194
C10	H30	1.092350
C10	H28	1.091719
C10	H29	1.091204
C11	H31	1.092300
C11	H33	1.091812
C11	H32	1.091001
C12	H35	1.091654
C12	H36	1.091504
C12	H34	1.091602
C13	C14	1.388097
C13	H37	1.082103
C15	C17	1.390690
C15	H38	1.080855
C16	H40	1.091194
C16	H39	1.089489
C17	H41	1.084249
C18	C19	1.469798
C19	C22	1.393506
C19	C21	1.393165
C20	H43	1.089255
C20	C23	1.513111
C20	H42	1.094144
C21	C24	1.379512
C22	C25	1.379140
C23	H46	1.090947
C23	H45	1.090821
C23	H44	1.090391
C24	H47	1.081576
C24	C26	1.385347
C25	H48	1.081552
C25	C26	1.385918
C26	H49	1.081395

Solvation input


CPCM Dielectric	-0.02652004Eh
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	-1219.09663066	Eh
Nuclear Repulsion	2413.39480675	Eh
Electronic Energy	-3632.49143742	Eh
One Electron Energy	-6462.76264634	Eh
Two Electron Energy	2830.27120893	Eh
Potential Energy	-2433.01961525	Eh
Kinetic Energy	1213.92298459	Eh
Virial Ratio	2.00426192
Dispersion correction	-0.025711743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.86096	47.79890	-0.06206
y	5.62567	-6.32195	-0.69628
z	11.97798	-10.90346	1.07452
μ [Debye]			3.25832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09663066	Eh
Final Single Point Energy	-1219.12234241
CPCM Dielectric	-0.02652004	Eh
Nuclear Repulsion	2413.39480675	Eh
Dispersion correction	-0.025711743	Eh

Report data

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