Etoxazole_CONF46_gas

Title:	Etoxazole_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343094
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_CONF46_gas
F	3.337539	0.687787	2.351644
F	4.015999	-0.294899	-2.169317
O	1.996803	-1.365027	0.945513
O	-2.102864	-2.290215	-0.149297
N	1.398980	-0.157967	-0.849003
C	-4.830779	1.867336	-0.320156
C	-3.510634	1.104503	-0.381350
C	0.256617	-1.019333	-0.586139
C	-1.039867	-0.256453	-0.511725
C	-5.060598	2.588351	-1.654509
C	-4.769318	2.896324	0.815430
C	-6.027336	0.951325	-0.063244
C	-3.446376	-0.278445	-0.225442
C	-2.231073	-0.949952	-0.292679
C	-2.320776	1.788967	-0.601863
C	0.633235	-1.746386	0.729881
C	-1.109666	1.116954	-0.667237
C	2.271431	-0.436185	0.017177
C	3.613177	0.161670	0.090687
C	-3.250759	-3.080750	0.067529
C	4.115157	0.693919	1.272329
C	4.443639	0.218899	-1.022433
C	-2.812566	-4.521497	0.189756
C	5.372638	1.255354	1.362760
C	5.711337	0.765799	-0.973900
C	6.167357	1.282512	0.227646
H	0.184832	-1.741057	-1.408249
H	-6.002287	3.141042	-1.634446
H	-5.105044	1.878462	-2.481555
H	-4.266971	3.301959	-1.876666
H	-5.705357	3.455424	0.877108
H	-3.965738	3.618667	0.671441
H	-4.605427	2.409289	1.777610
H	-6.156291	0.210561	-0.854540
H	-6.943337	1.542588	-0.023818
H	-5.943251	0.423874	0.888574
H	-4.355155	-0.835732	-0.053848
H	-2.324240	2.863843	-0.730750
H	0.036140	-1.415940	1.582127
H	0.579261	-2.831250	0.657941
H	-0.195532	1.665330	-0.849752
H	-3.769347	-2.763526	0.980178
H	-3.956617	-2.968299	-0.764256
H	-2.130894	-4.658989	1.028653
H	-2.315069	-4.861659	-0.717825
H	-3.680514	-5.159041	0.355752
H	5.714677	1.664279	2.302981
H	6.324928	0.778915	-1.863583
H	7.156607	1.715661	0.279929

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	1.330281
F2	C22	1.327482
O3	C18	1.341632
O3	C16	1.432218
O4	C14	1.353994
O4	C20	1.410540
N5	C18	1.260493
N5	C8	1.454662
C6	C11	1.533672
C6	C10	1.534007
C6	C7	1.525923
C6	C12	1.528669
C7	C13	1.393191
C7	C15	1.390280
C8	H27	1.096314
C8	C9	1.506119
C8	C16	1.549953
C9	C14	1.395670
C9	C17	1.383945
C10	H30	1.090153
C10	H28	1.092084
C10	H29	1.090836
C11	H32	1.090070
C11	H33	1.090804
C11	H31	1.092047
C12	H35	1.090965
C12	H34	1.091563
C12	H36	1.091436
C13	C14	1.390109
C13	H37	1.079765
C15	H38	1.082581
C15	C17	1.386601
C16	H40	1.088586
C16	H39	1.091806
C17	H41	1.081512
C18	C19	1.470754
C19	C22	1.389956
C19	C21	1.389802
C20	C23	1.510862
C20	H42	1.096582
C20	H43	1.096698
C21	C24	1.380089
C22	C25	1.381490
C23	H46	1.089656
C23	H45	1.089457
C23	H44	1.089646
C24	C26	1.385929
C24	H47	1.080845
C25	C26	1.385157
C25	H48	1.080834
C26	H49	1.081188

Total SCF energy

	Value	Units
Total Energy	-1219.07983773	Eh
Nuclear Repulsion	2307.59787938	Eh
Electronic Energy	-3526.67771712	Eh
One Electron Energy	-6249.60732474	Eh
Two Electron Energy	2722.92960762	Eh
Potential Energy	-2433.04732624	Eh
Kinetic Energy	1213.96748850	Eh
Virial Ratio	2.00421127
Dispersion correction	-0.022622948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.70002	55.41499	-0.28504
y	0.86627	-1.23747	-0.37120
z	-0.36909	0.73869	0.36960
μ [Debye]			1.51582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07983773	Eh
Final Single Point Energy	-1219.10246068
Nuclear Repulsion	2307.59787938	Eh
Dispersion correction	-0.022622948	Eh

Report data

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