Etoxazole_CONF5_gas

Title:	Etoxazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343092
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_CONF5_gas
F	2.534440	2.251983	-0.701276
F	4.703154	-1.701265	0.571746
O	2.028536	-1.222155	1.069981
O	-2.068821	-2.482693	0.080140
N	1.375410	-0.411725	-0.917796
C	-4.713248	1.732454	0.306490
C	-3.423345	0.947037	0.091209
C	0.266968	-1.241865	-0.477145
C	-1.005343	-0.453605	-0.298367
C	-5.910258	0.827258	0.599477
C	-5.030124	2.547637	-0.953778
C	-4.531625	2.680847	1.498762
C	-3.379192	-0.442152	0.176874
C	-2.189992	-1.135597	-0.017219
C	-2.239689	1.618654	-0.195633
C	0.780060	-1.880792	0.840770
C	-1.054137	0.927189	-0.386711
C	2.255343	-0.467199	-0.015830
C	3.545513	0.238262	-0.045408
C	-3.218349	-3.302399	0.126410
C	3.641179	1.579685	-0.401312
C	4.737578	-0.406279	0.269416
C	-3.941764	-3.389176	-1.204778
C	4.844957	2.256420	-0.430630
C	5.961096	0.231991	0.248645
C	6.003028	1.571512	-0.101774
H	0.094599	-2.015095	-1.230830
H	-5.767147	0.239071	1.507695
H	-6.118077	0.140206	-0.223137
H	-6.805017	1.433771	0.746803
H	-5.948738	3.122164	-0.816846
H	-5.166561	1.896994	-1.818682
H	-4.235803	3.253686	-1.196077
H	-3.717813	3.388145	1.338299
H	-4.309570	2.125484	2.411079
H	-5.441532	3.259850	1.670582
H	-4.284539	-0.986453	0.401377
H	-2.229048	2.698067	-0.277238
H	0.128913	-1.702969	1.695863
H	0.957919	-2.953422	0.748466
H	-0.146226	1.468388	-0.615479
H	-2.847738	-4.287418	0.411728
H	-3.898623	-2.982226	0.923291
H	-4.339224	-2.426854	-1.525701
H	-4.777571	-4.085058	-1.125014
H	-3.274513	-3.754247	-1.985043
H	4.865813	3.301819	-0.704432
H	6.858590	-0.317054	0.496318
H	6.952377	2.088517	-0.121831

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	1.329223
F2	C22	1.330255
O3	C16	1.430046
O3	C18	1.341784
O4	C14	1.356034
O4	C20	1.412612
N5	C8	1.453255
N5	C18	1.261310
C6	C7	1.525476
C6	C12	1.534258
C6	C11	1.534017
C6	C10	1.529070
C7	C15	1.390823
C7	C13	1.392528
C8	H27	1.093452
C8	C9	1.507346
C8	C16	1.551899
C9	C14	1.395547
C9	C17	1.384477
C10	H28	1.091469
C10	H29	1.091752
C10	H30	1.090943
C11	H33	1.090027
C11	H31	1.092100
C11	H32	1.090876
C12	H34	1.090096
C12	H35	1.090898
C12	H36	1.092107
C13	H37	1.079962
C13	C14	1.390228
C15	H38	1.082546
C15	C17	1.385701
C16	H40	1.091187
C16	H39	1.089402
C17	H41	1.081450
C18	C19	1.470744
C19	C22	1.391246
C19	C21	1.391127
C20	C23	1.517538
C20	H43	1.095583
C20	H42	1.090423
C21	C24	1.381272
C22	C25	1.380151
C23	H46	1.089639
C23	H44	1.089509
C23	H45	1.090499
C24	H47	1.080861
C24	C26	1.385054
C25	C26	1.385232
C25	H48	1.080874
C26	H49	1.081185

Total SCF energy

	Value	Units
Total Energy	-1219.07742901	Eh
Nuclear Repulsion	2328.19939880	Eh
Electronic Energy	-3547.27682781	Eh
One Electron Energy	-6290.86057311	Eh
Two Electron Energy	2743.58374530	Eh
Potential Energy	-2433.04224256	Eh
Kinetic Energy	1213.96481355	Eh
Virial Ratio	2.00421150
Dispersion correction	-0.023514262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.78531	56.48344	-0.30187
y	2.06619	-2.30797	-0.24178
z	0.83488	-0.54078	0.29410
μ [Debye]			1.23502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07742901	Eh
Final Single Point Energy	-1219.10094327
Nuclear Repulsion	2328.1993988	Eh
Dispersion correction	-0.023514262	Eh

Report data

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