Etoxazole_CONF13_gas

Title:	Etoxazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343104
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_CONF13_gas
F	4.466014	-1.215613	-1.629161
F	1.843082	0.972538	1.570077
O	1.665035	-1.490864	-1.415062
O	-0.590443	-1.034410	0.407643
N	1.147247	0.691467	-1.258509
C	-5.046834	1.152950	0.627125
C	-3.719721	0.839456	-0.058039
C	0.062376	0.105471	-2.042065
C	-1.265645	0.313478	-1.361165
C	-6.198030	0.629965	-0.241858
C	-5.182666	2.671914	0.795740
C	-5.160433	0.510470	2.009597
C	-2.752890	0.028378	0.531049
C	-1.545603	-0.238811	-0.107637
C	-3.445361	1.371744	-1.313301
C	0.511359	-1.363203	-2.246713
C	-2.237602	1.112643	-1.939881
C	1.917872	-0.256543	-0.950161
C	3.095333	-0.127611	-0.078833
C	-0.741100	-1.594404	1.692503
C	4.341411	-0.621439	-0.445516
C	3.016972	0.511045	1.154152
C	0.468448	-2.457228	1.966877
C	5.460608	-0.495632	0.352702
C	4.111302	0.654024	1.985463
C	5.332930	0.147846	1.572892
H	0.012998	0.619493	-3.005819
H	-6.125987	-0.449520	-0.381648
H	-6.204501	1.090146	-1.230077
H	-7.160640	0.845107	0.226993
H	-5.165094	3.193350	-0.161275
H	-4.371134	3.074052	1.403588
H	-6.126313	2.919822	1.286321
H	-4.380604	0.859263	2.688791
H	-5.110585	-0.578726	1.962510
H	-6.119884	0.770164	2.459157
H	-2.940991	-0.396204	1.505957
H	-4.167409	2.005278	-1.811960
H	-0.229782	-2.103188	-1.948923
H	0.803981	-1.558325	-3.280905
H	-2.038579	1.557070	-2.908288
H	-0.828264	-0.801869	2.444939
H	-1.654584	-2.199281	1.744881
H	0.558131	-3.257153	1.233272
H	0.381036	-2.910628	2.953925
H	1.386861	-1.873225	1.944895
H	6.409628	-0.888900	0.016549
H	4.000341	1.154038	2.937281
H	6.198545	0.257078	2.211532

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	1.330257
F2	C22	1.328152
O3	C16	1.427904
O3	C18	1.342985
O4	C20	1.409665
O4	C14	1.345668
N5	C18	1.260026
N5	C8	1.460923
C6	C11	1.534318
C6	C10	1.534242
C6	C7	1.526092
C6	C12	1.528697
C7	C13	1.392708
C7	C15	1.390786
C8	H27	1.093379
C8	C16	1.549345
C8	C9	1.506828
C9	C14	1.398117
C9	C17	1.385019
C10	H30	1.092120
C10	H28	1.090880
C10	H29	1.090131
C11	H31	1.089992
C11	H33	1.092061
C11	H32	1.090770
C12	H35	1.091352
C12	H36	1.090913
C12	H34	1.091373
C13	H37	1.079860
C13	C14	1.391708
C15	C17	1.385070
C15	H38	1.082303
C16	H40	1.092361
C16	H39	1.088828
C17	H41	1.083945
C18	C19	1.470459
C19	C22	1.390782
C19	C21	1.389616
C20	C23	1.510878
C20	H42	1.096298
C20	H43	1.096847
C21	C24	1.380428
C22	C25	1.381694
C23	H46	1.088589
C23	H44	1.089082
C23	H45	1.089714
C24	C26	1.385362
C24	H47	1.080878
C25	C26	1.385210
C25	H48	1.080872
C26	H49	1.081241

Total SCF energy

	Value	Units
Total Energy	-1219.07635042	Eh
Nuclear Repulsion	2411.74093786	Eh
Electronic Energy	-3630.81728828	Eh
One Electron Energy	-6458.07667781	Eh
Two Electron Energy	2827.25938953	Eh
Potential Energy	-2433.04768768	Eh
Kinetic Energy	1213.97133727	Eh
Virial Ratio	2.00420522
Dispersion correction	-0.025496328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.16003	46.11583	-0.04420
y	1.39509	-1.90824	-0.51315
z	11.54391	-10.80567	0.73824
μ [Debye]			2.28800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07635042	Eh
Final Single Point Energy	-1219.10184674
Nuclear Repulsion	2411.74093786	Eh
Dispersion correction	-0.025496328	Eh

Report data

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