Etoxazole_0b

Title:	Etoxazole_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285352
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C21H24F2NO2
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

50
Etoxazole_0b
C	-0.609902	4.174286	-0.820123
C	-1.559196	3.066752	-0.436188
O	-0.962104	1.828719	-0.827840
C	-1.638831	0.665072	-0.616886
C	-2.845332	0.586154	0.061938
C	-3.477932	-0.638645	0.258946
C	-2.859880	-1.779752	-0.245354
C	-1.657306	-1.700774	-0.923970
C	-1.025380	-0.484011	-1.125215
C	0.265684	-0.303500	-1.889104
C	1.054416	-1.554051	-2.297429
O	2.184553	-1.597341	-1.378954
C	2.259066	-0.462135	-0.747810
N	1.283299	0.344028	-1.043052
C	3.346317	-0.206376	0.177732
C	4.468786	-1.046500	0.271671
F	4.561855	-2.100737	-0.518830
C	5.495162	-0.802826	1.157582
C	5.420774	0.303951	1.984850
C	4.337061	1.169582	1.933529
C	3.334208	0.902349	1.038244
F	2.289894	1.737864	0.989133
C	-4.809886	-0.754884	1.001561
C	-5.325401	0.601554	1.486130
C	-5.856826	-1.363005	0.055795
C	-4.623673	-1.668165	2.222652
H	-1.038774	5.138453	-0.549716
H	-0.424086	4.173182	-1.893737
H	0.341880	4.072277	-0.297300
H	-2.520826	3.174155	-0.944235
H	-1.735939	3.057348	0.642608
H	-3.298557	1.487803	0.441117
H	-3.318862	-2.750240	-0.116308
H	-1.227862	-2.617320	-1.306670
H	0.093780	0.339422	-2.752297
H	1.468153	-1.478322	-3.300164
H	0.522961	-2.491645	-2.188161
H	6.335422	-1.481642	1.183435
H	6.223139	0.499986	2.683484
H	4.263462	2.038062	2.571847
H	-5.509568	1.288414	0.657918
H	-4.634333	1.075590	2.185854
H	-6.271998	0.464287	2.008800
H	-5.999126	-0.736544	-0.826160
H	-6.816350	-1.450090	0.567391
H	-5.571131	-2.359189	-0.282250
H	-3.876624	-1.261024	2.906075
H	-4.307378	-2.671532	1.937224
H	-5.564521	-1.760921	2.766856
H	1.099495	1.233851	-0.604433

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.508376
C1	H29	1.090706
C1	H28	1.089576
C1	H27	1.089343
C2	O3	1.429208
C2	H31	1.093219
C2	H30	1.092877
O3	C4	1.362547
C4	C9	1.398253
C4	C5	1.386605
C5	C6	1.392526
C5	H32	1.078035
C6	C23	1.529408
C6	C7	1.392276
C7	C8	1.383091
C7	H33	1.081279
C8	C9	1.385764
C8	H34	1.082099
C9	C10	1.510946
C10	C11	1.533853
C10	N14	1.473308
C10	H35	1.089955
C11	O12	1.456942
C11	H36	1.087378
C11	H37	1.083267
O12	C13	1.300995
C13	C15	1.450571
C13	N14	1.299688
N14	H50	1.008938
C15	C16	1.405194
C15	C21	1.403531
C16	C18	1.377557
C16	F17	1.320973
C18	C19	1.383785
C18	H38	1.080507
C19	C20	1.387943
C19	H39	1.081808
C20	C21	1.370643
C20	H40	1.080335
C21	F22	1.338316
C23	C25	1.536349
C23	C26	1.536171
C23	C24	1.529865
C24	H42	1.091741
C24	H41	1.091618
C24	H43	1.089987
C25	H44	1.091122
C25	H45	1.090871
C25	H46	1.090082
C26	H47	1.091290
C26	H49	1.090851
C26	H48	1.090072

Total SCF energy

	Value	Units
Total Energy	-1219.47445764	Eh
Nuclear Repulsion	2368.96284127	Eh
Electronic Energy	-3588.43729891	Eh
One Electron Energy	-6348.56773520	Eh
Two Electron Energy	2760.13043629	Eh
Potential Energy	-2432.88230082	Eh
Kinetic Energy	1213.40784318	Eh
Virial Ratio	2.00499965
Dispersion correction	-0.023797792	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-48.37052	50.37666	2.00613
y	7.28956	-6.70619	0.58337
z	4.95528	-5.17632	-0.22104
μ [Debye]			5.34005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.47445764	Eh
Nuclear Repulsion	2368.96284127	Eh
Zero point vibrational energy	0.41837471	Eh
Dispersion correction	-0.023797792	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License