Etoxazole_CONF21_gas

Title:	Etoxazole_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343101
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_CONF21_gas
F	3.410296	0.069854	2.409877
F	3.900949	0.297898	-2.244875
O	2.021861	-1.553705	0.699942
O	-2.070748	-2.370123	-0.379819
N	1.401153	-0.148633	-0.933331
C	-4.839848	1.719399	-0.109831
C	-3.485896	1.038751	-0.283068
C	0.272652	-1.051942	-0.777425
C	-1.023952	-0.306253	-0.592440
C	-4.737855	3.240436	-0.224791
C	-5.406134	1.379765	1.274988
C	-5.805968	1.225194	-1.194475
C	-3.415202	-0.356359	-0.236574
C	-2.209662	-1.021563	-0.390490
C	-2.307545	1.740429	-0.482102
C	0.671091	-1.940930	0.428153
C	-1.098295	1.071794	-0.637797
C	2.276361	-0.506781	-0.099076
C	3.587864	0.133643	0.073383
C	-3.135852	-3.194753	0.044374
C	4.120738	0.393196	1.332789
C	4.353145	0.531235	-1.019555
C	-3.368034	-3.144436	1.543273
C	5.344500	1.005679	1.513101
C	5.584607	1.141223	-0.880409
C	6.073428	1.374307	0.394211
H	0.193914	-1.660014	-1.686196
H	-5.726442	3.688016	-0.110923
H	-4.350883	3.550607	-1.196650
H	-4.097434	3.668628	0.547876
H	-5.553880	0.306872	1.405794
H	-6.374015	1.862999	1.424630
H	-4.735525	1.718589	2.065832
H	-5.971593	0.148733	-1.141304
H	-5.424037	1.449749	-2.191195
H	-6.779009	1.709573	-1.089931
H	-4.326216	-0.919799	-0.083109
H	-2.306152	2.819982	-0.523874
H	0.066652	-1.750462	1.317191
H	0.650178	-3.006586	0.206794
H	-0.189436	1.634159	-0.802675
H	-4.055425	-2.962638	-0.504005
H	-2.843797	-4.202739	-0.251550
H	-2.464826	-3.424237	2.085453
H	-4.154167	-3.848052	1.819081
H	-3.672178	-2.155415	1.884745
H	5.709779	1.192303	2.513119
H	6.145350	1.422517	-1.760583
H	7.034666	1.853759	0.517458

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	1.330187
F2	C22	1.326777
O3	C18	1.341361
O3	C16	1.431220
O4	C14	1.355738
O4	C20	1.412233
N5	C18	1.261047
N5	C8	1.453887
C6	C12	1.534301
C6	C11	1.534195
C6	C10	1.528781
C6	C7	1.525280
C7	C13	1.397674
C7	C15	1.385813
C8	H27	1.096274
C8	C9	1.507134
C8	C16	1.549991
C9	C14	1.399414
C9	C17	1.380796
C10	H28	1.091145
C10	H29	1.091084
C10	H30	1.091101
C11	H32	1.092109
C11	H33	1.090849
C11	H31	1.090889
C12	H36	1.091953
C12	H35	1.090755
C12	H34	1.090425
C13	H37	1.082110
C13	C14	1.385465
C15	H38	1.080362
C15	C17	1.390539
C16	H39	1.091794
C16	H40	1.088605
C17	H41	1.081418
C18	C19	1.469668
C19	C21	1.391914
C19	C22	1.392210
C20	C23	1.517609
C20	H43	1.090368
C20	H42	1.095542
C21	C24	1.380305
C22	C25	1.381284
C23	H46	1.089619
C23	H44	1.089969
C23	H45	1.090482
C24	H47	1.080876
C24	C26	1.385329
C25	H48	1.080863
C25	C26	1.384894
C26	H49	1.081223

Total SCF energy

	Value	Units
Total Energy	-1219.07714385	Eh
Nuclear Repulsion	2323.29749640	Eh
Electronic Energy	-3542.37464026	Eh
One Electron Energy	-6281.03684908	Eh
Two Electron Energy	2738.66220883	Eh
Potential Energy	-2433.04273994	Eh
Kinetic Energy	1213.96559608	Eh
Virial Ratio	2.00421062
Dispersion correction	-0.023447545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.77805	56.49302	-0.28503
y	2.56258	-2.89089	-0.32831
z	4.25005	-3.73269	0.51736
μ [Debye]			1.71773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07714385	Eh
Final Single Point Energy	-1219.1005914
Nuclear Repulsion	2323.2974964	Eh
Dispersion correction	-0.023447545	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License