Etoxazole_CONF24_gas

Title:	Etoxazole_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343098
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_CONF24_gas
F	3.391737	0.993746	2.172477
F	3.939935	-0.582271	-2.201730
O	2.014428	-1.193059	1.137246
O	-2.122679	-2.257945	0.358450
N	1.361862	-0.320866	-0.824361
C	-4.858033	1.791965	-0.364468
C	-3.509859	1.078419	-0.377757
C	0.226290	-1.111697	-0.377016
C	-1.059240	-0.326261	-0.380049
C	-5.820033	1.081239	-1.325511
C	-4.741667	3.251963	-0.801998
C	-5.440117	1.766212	1.055201
C	-3.449708	-0.267046	-0.000943
C	-2.249628	-0.958797	-0.001074
C	-2.328497	1.698470	-0.751483
C	0.649678	-1.611405	1.028316
C	-1.124417	1.000142	-0.754632
C	2.259674	-0.442025	0.052386
C	3.594981	0.172109	-0.009216
C	-3.263262	-2.975624	0.775689
C	4.126787	0.869043	1.070635
C	4.386773	0.093017	-1.150002
C	-2.832594	-4.379199	1.131465
C	5.372554	1.462213	1.035874
C	5.641182	0.667069	-1.223153
C	6.126035	1.352175	-0.121673
H	0.112731	-1.959796	-1.061899
H	-6.790178	1.582461	-1.337279
H	-5.992904	0.042670	-1.041219
H	-5.428687	1.082536	-2.343645
H	-4.086362	3.824986	-0.144172
H	-5.724208	3.725644	-0.774014
H	-4.365150	3.345549	-1.821793
H	-4.774870	2.265295	1.761088
H	-5.601562	0.750198	1.417008
H	-6.404119	2.278458	1.082574
H	-4.361306	-0.770111	0.292995
H	-2.320022	2.735981	-1.052937
H	0.075440	-1.149751	1.833882
H	0.604873	-2.693938	1.135685
H	-0.214626	1.497987	-1.061597
H	-3.725410	-2.489148	1.643375
H	-4.014124	-2.999062	-0.023166
H	-2.101919	-4.375252	1.939973
H	-2.394736	-4.888773	0.273902
H	-3.694585	-4.958070	1.461916
H	5.736775	2.001371	1.898981
H	6.222611	0.570872	-2.129229
H	7.105002	1.808940	-0.166262

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	1.330378
F2	C22	1.327332
O3	C16	1.431580
O3	C18	1.342058
O4	C14	1.353942
O4	C20	1.410702
N5	C18	1.260726
N5	C8	1.454323
C6	C12	1.534583
C6	C11	1.528584
C6	C7	1.525417
C6	C10	1.534333
C7	C13	1.398529
C7	C15	1.385551
C8	C9	1.506488
C8	H27	1.096007
C8	C16	1.550459
C9	C14	1.400267
C9	C17	1.379821
C10	H30	1.090757
C10	H29	1.090565
C10	H28	1.092036
C11	H33	1.091103
C11	H32	1.091120
C11	H31	1.091107
C12	H36	1.091991
C12	H34	1.090832
C12	H35	1.090529
C13	C14	1.385176
C13	H37	1.081889
C15	H38	1.080451
C15	C17	1.391934
C16	H40	1.088767
C16	H39	1.091701
C17	H41	1.081571
C18	C19	1.471054
C19	C22	1.390893
C19	C21	1.390904
C20	C23	1.510654
C20	H42	1.096868
C20	H43	1.096591
C21	C24	1.380215
C22	C25	1.381459
C23	H46	1.089641
C23	H45	1.089403
C23	H44	1.089765
C24	C26	1.385553
C24	H47	1.080880
C25	C26	1.384814
C25	H48	1.080873
C26	H49	1.081202

Total SCF energy

	Value	Units
Total Energy	-1219.07989963	Eh
Nuclear Repulsion	2309.06965723	Eh
Electronic Energy	-3528.14955686	Eh
One Electron Energy	-6252.53866277	Eh
Two Electron Energy	2724.38910591	Eh
Potential Energy	-2433.03686762	Eh
Kinetic Energy	1213.95696800	Eh
Virial Ratio	2.00422003
Dispersion correction	-0.022657525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.94680	55.67585	-0.27095
y	0.72235	-1.00334	-0.28099
z	1.95297	-1.48872	0.46425
μ [Debye]			1.54171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07989963	Eh
Final Single Point Energy	-1219.10255715
Nuclear Repulsion	2309.06965723	Eh
Dispersion correction	-0.022657525	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License