Etoxazole_CONF22_octanol

Title:	Etoxazole_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343081
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_CONF22_octanol
F	3.347939	1.385039	2.009836
F	3.967210	-0.881199	-2.038628
O	2.057911	-1.000855	1.347342
O	-2.041116	-2.324777	0.659728
N	1.412674	-0.520122	-0.743933
C	-4.778655	1.672779	-0.333564
C	-3.434266	0.951956	-0.314049
C	0.290622	-1.253116	-0.177886
C	-0.990557	-0.461616	-0.241075
C	-5.757534	0.898158	-1.224538
C	-4.661650	3.095987	-0.876841
C	-5.338934	1.746846	1.092186
C	-3.377328	-0.364857	0.155595
C	-2.180030	-1.063270	0.193879
C	-2.253956	1.541553	-0.743855
C	0.744421	-1.580752	1.266537
C	-1.053135	0.837955	-0.705953
C	2.295982	-0.440998	0.154407
C	3.598116	0.219971	-0.005658
C	-3.182090	-3.095470	1.014807
C	4.092514	1.117663	0.934077
C	4.390412	-0.006966	-1.125725
C	-3.922521	-3.635408	-0.189568
C	5.300237	1.765886	0.783823
C	5.605319	0.617279	-1.317454
C	6.051798	1.506680	-0.352415
H	0.158960	-2.177037	-0.749656
H	-6.721960	1.409320	-1.266712
H	-5.942123	-0.111877	-0.854942
H	-5.382725	0.813810	-2.246578
H	-3.996176	3.715494	-0.272656
H	-5.642982	3.573805	-0.869806
H	-4.299010	3.116337	-1.906297
H	-4.664874	2.291485	1.756369
H	-5.501455	0.757835	1.523388
H	-6.300391	2.265270	1.097944
H	-4.289064	-0.838910	0.493992
H	-2.242636	2.555646	-1.117923
H	0.120960	-1.126946	2.037223
H	0.828009	-2.650051	1.457434
H	-0.147687	1.320816	-1.050086
H	-2.785757	-3.920521	1.607084
H	-3.846798	-2.526754	1.671879
H	-4.347275	-2.848180	-0.812880
H	-4.744606	-4.268450	0.147075
H	-3.265688	-4.245034	-0.811090
H	5.640981	2.463744	1.536780
H	6.191236	0.407879	-2.202320
H	7.000357	2.007946	-0.488563

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	1.335342
F2	C22	1.332957
O3	C16	1.438077
O3	C18	1.339109
O4	C14	1.351929
O4	C20	1.421925
N5	C18	1.262342
N5	C8	1.454885
C6	C10	1.533648
C6	C12	1.533676
C6	C7	1.525565
C6	C11	1.527862
C7	C15	1.387620
C7	C13	1.399215
C8	C9	1.507277
C8	H27	1.094480
C8	C16	1.549076
C9	C14	1.402148
C9	C17	1.381634
C10	H28	1.092329
C10	H29	1.091258
C10	H30	1.091862
C11	H33	1.091651
C11	H32	1.091500
C11	H31	1.091643
C12	H34	1.091846
C12	H36	1.092335
C12	H35	1.091096
C13	H37	1.081897
C13	C14	1.386639
C15	H38	1.080944
C15	C17	1.392285
C16	H40	1.089417
C16	H39	1.090230
C17	H41	1.082321
C18	C19	1.469032
C19	C22	1.390605
C19	C21	1.390461
C20	H43	1.094083
C20	H42	1.090221
C20	C23	1.513370
C21	C24	1.378900
C22	C25	1.379290
C23	H44	1.090258
C23	H46	1.090579
C23	H45	1.090823
C24	C26	1.386747
C24	H47	1.081692
C25	C26	1.386246
C25	H48	1.081728
C26	H49	1.081466

Solvation input


CPCM Dielectric	-0.02414944Eh
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	-1219.09904615	Eh
Nuclear Repulsion	2319.10389591	Eh
Electronic Energy	-3538.20294206	Eh
One Electron Energy	-6273.75982270	Eh
Two Electron Energy	2735.55688064	Eh
Potential Energy	-2433.02959325	Eh
Kinetic Energy	1213.93054710	Eh
Virial Ratio	2.00425766
Dispersion correction	-0.023178586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.68796	57.23723	-0.45073
y	1.34569	-1.63783	-0.29214
z	-0.94628	1.57503	0.62875
μ [Debye]			2.10191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09904615	Eh
Final Single Point Energy	-1219.12222474
CPCM Dielectric	-0.02414944	Eh
Nuclear Repulsion	2319.10389591	Eh
Dispersion correction	-0.023178586	Eh

Report data

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