Etoxazole_CONF5_water

Title:	Etoxazole_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343042
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_CONF5_water
F	2.520712	2.269140	-0.711942
F	4.676984	-1.690091	0.545799
O	2.005568	-1.136889	1.102921
O	-2.084398	-2.498671	0.055371
N	1.384652	-0.474131	-0.950871
C	-4.699018	1.730994	0.303164
C	-3.410230	0.941606	0.094067
C	0.269502	-1.276043	-0.459275
C	-0.994568	-0.473184	-0.289728
C	-5.898712	0.828122	0.585378
C	-5.001335	2.552356	-0.955469
C	-4.522498	2.677603	1.496293
C	-3.377486	-0.450018	0.158373
C	-2.190024	-1.150819	-0.029881
C	-2.216509	1.611736	-0.163675
C	0.790527	-1.868109	0.868375
C	-1.033334	0.911391	-0.348920
C	2.250325	-0.450630	-0.025555
C	3.536581	0.257864	-0.065749
C	-3.251866	-3.312987	0.112748
C	3.635820	1.600333	-0.412658
C	4.727033	-0.389670	0.247893
C	-3.978462	-3.396750	-1.211790
C	4.837853	2.277234	-0.436237
C	5.951587	0.242298	0.232738
C	5.993988	1.585784	-0.108780
H	0.083002	-2.077589	-1.175975
H	-5.762545	0.233951	1.490888
H	-6.105432	0.143876	-0.239801
H	-6.790859	1.439377	0.730750
H	-5.918903	3.128837	-0.819491
H	-5.139847	1.907877	-1.825574
H	-4.202860	3.258611	-1.186824
H	-3.711650	3.390060	1.339339
H	-4.307995	2.123872	2.412297
H	-5.436149	3.252399	1.662463
H	-4.289004	-0.992622	0.361590
H	-2.196152	2.692655	-0.222383
H	0.127749	-1.714586	1.718087
H	1.031908	-2.928841	0.788550
H	-0.121747	1.461259	-0.541975
H	-2.884613	-4.298351	0.397784
H	-3.918563	-2.979843	0.912976
H	-4.393521	-2.439868	-1.527969
H	-4.807018	-4.099674	-1.119820
H	-3.318182	-3.762294	-1.998666
H	4.866570	3.325192	-0.701256
H	6.851118	-0.305348	0.478233
H	6.943775	2.101962	-0.122481

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	1.334294
F2	C22	1.335046
O3	C16	1.437365
O3	C18	1.343248
O4	C14	1.354670
O4	C20	1.424565
N5	C8	1.458866
N5	C18	1.267340
C6	C7	1.525723
C6	C12	1.533227
C6	C11	1.533032
C6	C10	1.527772
C7	C15	1.393009
C7	C13	1.393494
C8	H27	1.091291
C8	C9	1.507051
C8	C16	1.544236
C9	C14	1.398508
C9	C17	1.386382
C10	H28	1.091572
C10	H29	1.091717
C10	H30	1.091188
C11	H33	1.090818
C11	H31	1.092132
C11	H32	1.091614
C12	H34	1.090736
C12	H35	1.091647
C12	H36	1.092136
C13	H37	1.080084
C13	C14	1.391628
C15	H38	1.082704
C15	C17	1.387336
C16	H40	1.090775
C16	H39	1.088510
C17	H41	1.081950
C18	C19	1.469025
C19	C22	1.390988
C19	C21	1.390114
C20	C23	1.513063
C20	H43	1.093542
C20	H42	1.089524
C21	C24	1.379723
C22	C25	1.378095
C23	H46	1.090305
C23	H44	1.089893
C23	H45	1.090443
C24	H47	1.081331
C24	C26	1.386355
C25	C26	1.386862
C25	H48	1.081360
C26	H49	1.081075

Solvation input


CPCM Dielectric	-0.02819984Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.08916792	Eh
Nuclear Repulsion	2327.66098363	Eh
Electronic Energy	-3546.75015155	Eh
One Electron Energy	-6291.04983429	Eh
Two Electron Energy	2744.29968274	Eh
Potential Energy	-2433.00390555	Eh
Kinetic Energy	1213.91473763	Eh
Virial Ratio	2.00426260
Dispersion correction	-0.023537783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.65104	56.22437	-0.42667
y	1.95281	-2.26402	-0.31121
z	1.03835	-0.42038	0.61797
μ [Debye]			2.06619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08916792	Eh
Final Single Point Energy	-1219.1127057
CPCM Dielectric	-0.02819984	Eh
Nuclear Repulsion	2327.66098363	Eh
Dispersion correction	-0.023537783	Eh

Report data

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