Etoxazole_CONF3_water

Title:	Etoxazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343053
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_CONF3_water
F	2.568043	2.331492	-0.204611
F	4.648709	-1.844657	0.221498
O	1.955228	-1.445760	0.656028
O	-2.102077	-2.342792	-0.839729
N	1.407908	-0.174017	-1.111682
C	-4.734087	1.707152	0.380520
C	-3.435991	0.984056	0.031535
C	0.265348	-1.057657	-0.919665
C	-1.003596	-0.310101	-0.598011
C	-4.608760	2.322359	1.779861
C	-5.944440	0.775068	0.375300
C	-4.982504	2.821778	-0.642598
C	-3.402548	-0.381599	-0.245811
C	-2.206364	-1.022504	-0.555054
C	-2.234544	1.688156	-0.008714
C	0.708975	-2.009622	0.213642
C	-1.043444	1.047290	-0.319648
C	2.246356	-0.456473	-0.203949
C	3.538554	0.207944	0.007777
C	-3.223141	-3.206620	-0.685460
C	3.660538	1.593731	-0.001680
C	4.707620	-0.511454	0.238366
C	-3.510400	-3.541002	0.761766
C	4.859440	2.240306	0.214275
C	5.927641	0.090673	0.458567
C	5.991839	1.475487	0.447230
H	0.113514	-1.622348	-1.841811
H	-3.791788	3.042790	1.838815
H	-4.433092	1.555211	2.536323
H	-5.528466	2.847360	2.046925
H	-6.113125	0.321014	-0.603036
H	-6.842524	1.341149	0.628101
H	-5.851124	-0.027722	1.109222
H	-4.172923	3.552665	-0.656032
H	-5.903945	3.357738	-0.404594
H	-5.085012	2.417505	-1.651499
H	-4.321175	-0.949279	-0.218762
H	-2.214399	2.749471	0.204952
H	0.027033	-2.039894	1.062038
H	0.890549	-3.026010	-0.135729
H	-0.125700	1.620196	-0.339054
H	-4.104045	-2.790998	-1.182091
H	-2.952079	-4.111043	-1.229392
H	-3.808296	-2.669592	1.345071
H	-2.640802	-3.993222	1.239362
H	-4.327425	-4.261863	0.806591
H	4.902917	3.320722	0.206420
H	6.808434	-0.513012	0.629377
H	6.939839	1.965818	0.619568

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	1.333798
F2	C22	1.334611
O3	C16	1.437634
O3	C18	1.342760
O4	C14	1.354650
O4	C20	1.423651
N5	C8	1.457098
N5	C18	1.267579
C6	C7	1.526339
C6	C10	1.533735
C6	C12	1.533256
C6	C11	1.527666
C7	C15	1.393145
C7	C13	1.393934
C8	C9	1.507488
C8	C16	1.545130
C8	H27	1.091917
C9	C17	1.386212
C9	C14	1.398576
C10	H28	1.090844
C10	H29	1.091609
C10	H30	1.092158
C11	H33	1.091706
C11	H31	1.091678
C11	H32	1.091289
C12	H34	1.090778
C12	H35	1.092224
C12	H36	1.091708
C13	H37	1.080217
C13	C14	1.391850
C15	H38	1.082797
C15	C17	1.387843
C16	H39	1.088916
C16	H40	1.089988
C17	H41	1.082059
C18	C19	1.468351
C19	C21	1.391178
C19	C22	1.391912
C20	H43	1.089641
C20	H42	1.093332
C20	C23	1.512875
C21	C24	1.379153
C22	C25	1.378222
C23	H44	1.090111
C23	H45	1.090322
C23	H46	1.090495
C24	H47	1.081319
C24	C26	1.386198
C25	C26	1.386348
C25	H48	1.081392
C26	H49	1.081124

Solvation input


CPCM Dielectric	-0.02827735Eh
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	-1219.08897506	Eh
Nuclear Repulsion	2330.05145778	Eh
Electronic Energy	-3549.14043284	Eh
One Electron Energy	-6295.78532511	Eh
Two Electron Energy	2746.64489227	Eh
Potential Energy	-2433.00131693	Eh
Kinetic Energy	1213.91234187	Eh
Virial Ratio	2.00426442
Dispersion correction	-0.023684350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.98584	55.56205	-0.42380
y	1.34874	-1.86677	-0.51803
z	5.80070	-4.98973	0.81097
μ [Debye]			2.67268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08897506	Eh
Final Single Point Energy	-1219.11265941
CPCM Dielectric	-0.02827735	Eh
Nuclear Repulsion	2330.05145778	Eh
Dispersion correction	-0.023684350	Eh

Report data

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