Etoxazole_CONF25_octanol

Title:	Etoxazole_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343079
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_CONF25_octanol
F	3.478831	0.857728	2.324315
F	3.892264	-0.402812	-2.174262
O	2.065569	-1.219392	1.233199
O	-2.072372	-2.429555	0.272491
N	1.408601	-0.406719	-0.748173
C	-4.765847	1.742209	-0.111075
C	-3.456505	0.959670	-0.161522
C	0.286784	-1.217841	-0.298041
C	-1.002374	-0.437221	-0.258222
C	-4.654517	2.835432	0.958536
C	-5.964772	0.859608	0.231148
C	-5.021102	2.391195	-1.476854
C	-3.403905	-0.413052	0.073298
C	-2.196734	-1.105589	0.025865
C	-2.263316	1.619459	-0.445908
C	0.735473	-1.745678	1.086596
C	-1.061916	0.928304	-0.490476
C	2.302231	-0.479591	0.141514
C	3.609319	0.190641	0.079356
C	-3.224854	-3.255718	0.387848
C	4.159901	0.847779	1.176683
C	4.354416	0.229652	-1.096689
C	-3.889609	-3.533714	-0.942874
C	5.365049	1.516208	1.123979
C	5.563918	0.885223	-1.194594
C	6.061735	1.530990	-0.074143
H	0.167790	-2.052135	-0.996510
H	-3.848363	3.538778	0.744922
H	-4.468471	2.407054	1.945675
H	-5.581401	3.410897	1.016593
H	-5.863717	0.384540	1.209123
H	-6.127549	0.074379	-0.510239
H	-6.871349	1.466895	0.261169
H	-5.951197	2.964312	-1.459508
H	-5.109547	1.639322	-2.263958
H	-4.222005	3.076918	-1.762654
H	-4.316276	-0.945821	0.297746
H	-2.256979	2.685134	-0.638030
H	0.125240	-1.378419	1.912947
H	0.787375	-2.832602	1.136952
H	-0.150023	1.465579	-0.716769
H	-2.854859	-4.186220	0.818626
H	-3.934135	-2.836714	1.107743
H	-4.301627	-2.637303	-1.407047
H	-4.713742	-4.232921	-0.793087
H	-3.189814	-3.990411	-1.643848
H	5.744421	2.020618	2.002388
H	6.105296	0.884677	-2.130965
H	7.007786	2.051388	-0.135035

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	1.334547
F2	C22	1.332201
O3	C18	1.339810
O3	C16	1.437924
O4	C14	1.352470
O4	C20	1.422697
N5	C18	1.263102
N5	C8	1.455682
C6	C7	1.526201
C6	C10	1.533492
C6	C12	1.533522
C6	C11	1.527587
C7	C15	1.392802
C7	C13	1.393655
C8	H27	1.094562
C8	C9	1.507608
C8	C16	1.548274
C9	C14	1.397826
C9	C17	1.386415
C10	H28	1.090968
C10	H29	1.092046
C10	H30	1.092540
C11	H31	1.091942
C11	H32	1.092124
C11	H33	1.091595
C12	H36	1.091079
C12	H34	1.092630
C12	H35	1.092094
C13	H37	1.080111
C13	C14	1.392523
C15	H38	1.082873
C15	C17	1.386738
C16	H40	1.089327
C16	H39	1.090926
C17	H41	1.082322
C18	C19	1.470222
C19	C21	1.392515
C19	C22	1.392757
C20	H43	1.094026
C20	H42	1.090092
C20	C23	1.513275
C21	C24	1.379114
C22	C25	1.379222
C23	H46	1.090711
C23	H44	1.090306
C23	H45	1.091110
C24	H47	1.081645
C24	C26	1.386033
C25	H48	1.081610
C25	C26	1.385730
C26	H49	1.081450

Solvation input


CPCM Dielectric	-0.02415149Eh
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	-1219.09868922	Eh
Nuclear Repulsion	2315.63150092	Eh
Electronic Energy	-3534.73019014	Eh
One Electron Energy	-6266.86599308	Eh
Two Electron Energy	2732.13580295	Eh
Potential Energy	-2433.01178659	Eh
Kinetic Energy	1213.91309737	Eh
Virial Ratio	2.00427180
Dispersion correction	-0.023056159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.52155	57.06979	-0.45176
y	2.32761	-2.64413	-0.31652
z	-1.95898	2.45410	0.49512
μ [Debye]			1.88404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09868922	Eh
Final Single Point Energy	-1219.12174538
CPCM Dielectric	-0.02415149	Eh
Nuclear Repulsion	2315.63150092	Eh
Dispersion correction	-0.023056159	Eh

Report data

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