Etoxazole_CONF48_water

Title:	Etoxazole_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343043
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_CONF48_water
F	2.644658	1.794567	1.431583
F	4.521522	-1.407396	-1.379526
O	1.964883	-1.256555	1.054062
O	-2.176425	-2.370076	-0.146608
N	1.378456	-0.393003	-0.936504
C	-4.731907	1.893290	-0.016498
C	-3.442323	1.087998	-0.145924
C	0.227183	-1.187213	-0.522158
C	-1.027947	-0.362607	-0.397062
C	-4.628515	2.822167	1.198932
C	-5.961175	1.003977	0.167036
C	-4.935659	2.735275	-1.281677
C	-3.434403	-0.305054	-0.091088
C	-2.247761	-1.020890	-0.210737
C	-2.223729	1.740220	-0.315639
C	0.667002	-1.831225	0.814287
C	-1.041229	1.022484	-0.437562
C	2.239267	-0.494149	-0.014939
C	3.546932	0.184021	0.019761
C	-3.367784	-3.128782	0.023369
C	3.713455	1.334700	0.773372
C	4.656356	-0.290189	-0.659974
C	-2.986478	-4.588401	0.045509
C	4.913728	2.007233	0.854359
C	5.881619	0.342373	-0.609730
C	5.997209	1.494338	0.154378
H	0.061438	-1.962696	-1.272722
H	-5.544435	3.406802	1.307245
H	-3.799821	3.525513	1.109125
H	-4.486547	2.253787	2.119811
H	-5.898749	0.395869	1.071106
H	-6.116503	0.334992	-0.681298
H	-6.852596	1.626645	0.256397
H	-4.111997	3.430020	-1.450458
H	-5.850267	3.325944	-1.198026
H	-5.028200	2.104091	-2.167229
H	-4.363117	-0.838616	0.047693
H	-2.181161	2.821465	-0.355451
H	0.020784	-1.584690	1.655998
H	0.774806	-2.913384	0.749775
H	-0.109528	1.558315	-0.564049
H	-3.864205	-2.848487	0.957627
H	-4.063407	-2.926381	-0.797048
H	-2.305277	-4.810805	0.867106
H	-2.515201	-4.892206	-0.889540
H	-3.882169	-5.193627	0.180648
H	5.002156	2.906865	1.447879
H	6.726936	-0.057970	-1.152442
H	6.949947	2.002578	0.205997

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	1.336805
F2	C22	1.335697
O3	C18	1.341385
O3	C16	1.439525
O4	C20	1.422625
O4	C14	1.352592
N5	C8	1.458726
N5	C18	1.265112
C6	C11	1.528287
C6	C10	1.533223
C6	C12	1.533340
C6	C7	1.525868
C7	C15	1.392540
C7	C13	1.394153
C8	C9	1.506976
C8	H27	1.091875
C8	C16	1.547345
C9	C17	1.385747
C9	C14	1.398571
C10	H29	1.090640
C10	H30	1.091434
C10	H28	1.091989
C11	H33	1.091023
C11	H31	1.091345
C11	H32	1.091484
C12	H34	1.090677
C12	H35	1.091968
C12	H36	1.091403
C13	C14	1.390991
C13	H37	1.080027
C15	H38	1.082815
C15	C17	1.388638
C16	H40	1.089427
C16	H39	1.089429
C17	H41	1.082211
C18	C19	1.473467
C19	C21	1.385540
C19	C22	1.384824
C20	C23	1.508765
C20	H43	1.094505
C20	H42	1.094457
C21	C24	1.378229
C22	C25	1.379829
C23	H46	1.089414
C23	H44	1.090193
C23	H45	1.090283
C24	C26	1.388152
C24	H47	1.081399
C25	H48	1.081375
C25	C26	1.387172
C26	H49	1.081056

Solvation input


CPCM Dielectric	-0.02794731Eh
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	-1219.09095046	Eh
Nuclear Repulsion	2315.00925529	Eh
Electronic Energy	-3534.10020575	Eh
One Electron Energy	-6265.60224619	Eh
Two Electron Energy	2731.50204044	Eh
Potential Energy	-2433.00882988	Eh
Kinetic Energy	1213.91787942	Eh
Virial Ratio	2.00426147
Dispersion correction	-0.022896131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.99647	54.50834	-0.48812
y	1.19779	-1.53982	-0.34204
z	1.53755	-0.78191	0.75563
μ [Debye]			2.44625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09095046	Eh
Final Single Point Energy	-1219.11384659
CPCM Dielectric	-0.02794731	Eh
Nuclear Repulsion	2315.00925529	Eh
Dispersion correction	-0.022896131	Eh

Report data

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