Etoxazole_CONF3_gas

Title:	Etoxazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343097
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_gas
F	2.515772	2.282486	0.218716
F	4.707183	-1.834846	-0.140065
O	1.994382	-1.528847	0.599853
O	-2.076530	-2.350206	-0.756019
N	1.400881	-0.123408	-1.046176
C	-4.745595	1.714170	0.345924
C	-3.444774	0.988743	0.013008
C	0.270990	-1.027760	-0.913538
C	-1.007855	-0.299114	-0.588985
C	-4.623897	2.354423	1.735202
C	-5.955272	0.779483	0.356541
C	-4.998763	2.805954	-0.701866
C	-3.398798	-0.384508	-0.216239
C	-2.199032	-1.022169	-0.512485
C	-2.252667	1.700922	-0.062527
C	0.714480	-2.021955	0.192499
C	-1.058299	1.065689	-0.363053
C	2.254981	-0.476013	-0.188965
C	3.547486	0.188174	0.035556
C	-3.187077	-3.210556	-0.617051
C	3.633522	1.562631	0.218087
C	4.742021	-0.521058	0.067254
C	-3.508991	-3.533359	0.830113
C	4.834588	2.210200	0.430089
C	5.963887	0.086233	0.272748
C	5.998081	1.459112	0.456471
H	0.138513	-1.552925	-1.864281
H	-3.805431	3.072976	1.782285
H	-4.442189	1.599420	2.501328
H	-5.542557	2.884135	1.996237
H	-6.114925	0.303710	-0.612749
H	-6.857643	1.346630	0.589584
H	-5.864370	-0.003653	1.111620
H	-4.193624	3.540029	-0.729623
H	-5.924292	3.342422	-0.482164
H	-5.087502	2.377210	-1.700963
H	-4.312292	-0.957982	-0.164315
H	-2.241827	2.769227	0.111911
H	0.053329	-2.028267	1.059253
H	0.829013	-3.042612	-0.173898
H	-0.143428	1.638823	-0.425606
H	-4.063252	-2.806545	-1.135499
H	-2.905734	-4.122112	-1.145550
H	-3.798465	-2.650178	1.398836
H	-2.651064	-3.986606	1.326327
H	-4.334840	-4.244145	0.875297
H	4.849934	3.280990	0.575199
H	6.866094	-0.508581	0.281899
H	6.946505	1.951496	0.620251

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	1.329495
F2	C22	1.330501
O3	C16	1.430819
O3	C18	1.341121
O4	C14	1.355728
O4	C20	1.411676
N5	C8	1.453306
N5	C18	1.260408
C6	C7	1.526176
C6	C10	1.534545
C6	C12	1.534259
C6	C11	1.528748
C7	C15	1.390692
C7	C13	1.393013
C8	C9	1.507217
C8	H27	1.094194
C8	C16	1.551910
C9	C17	1.384297
C9	C14	1.395551
C10	H28	1.090148
C10	H29	1.090870
C10	H30	1.092094
C11	H33	1.091654
C11	H31	1.091500
C11	H32	1.090980
C12	H34	1.089902
C12	H35	1.092095
C12	H36	1.090821
C13	H37	1.079833
C13	C14	1.390616
C15	H38	1.082507
C15	C17	1.385768
C16	H39	1.090148
C16	H40	1.090461
C17	H41	1.081381
C18	C19	1.470416
C19	C21	1.389191
C19	C22	1.389579
C20	H43	1.090596
C20	H42	1.095306
C20	C23	1.517272
C21	C24	1.380887
C22	C25	1.379850
C23	H44	1.089610
C23	H45	1.089816
C23	H46	1.090543
C24	H47	1.080687
C24	C26	1.385116
C25	C26	1.385540
C25	H48	1.080678
C26	H49	1.081099

Total SCF energy

	Value	Units
Total Energy	-1219.07774068	Eh
Nuclear Repulsion	2330.68152501	Eh
Electronic Energy	-3549.75926569	Eh
One Electron Energy	-6295.77173611	Eh
Two Electron Energy	2746.01247042	Eh
Potential Energy	-2433.05218558	Eh
Kinetic Energy	1213.97444490	Eh
Virial Ratio	2.00420379
Dispersion correction	-0.023678193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.10894	55.80881	-0.30013
y	1.59359	-1.95017	-0.35658
z	5.37496	-4.91936	0.45560
μ [Debye]			1.65666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07774068	Eh
Final Single Point Energy	-1219.10141887
Nuclear Repulsion	2330.68152501	Eh
Dispersion correction	-0.023678193	Eh

Report data

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