Etoxazole_CONF23_gas

Title:	Etoxazole_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343099
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_CONF23_gas
F	3.370341	0.809856	2.255965
F	3.996153	-0.335563	-2.237902
O	2.048616	-1.307462	0.975873
O	-2.032969	-2.409996	-0.052085
N	1.399776	-0.231904	-0.883773
C	-4.847104	1.697412	-0.228490
C	-3.517806	0.954525	-0.323469
C	0.282225	-1.102131	-0.553249
C	-1.029027	-0.364135	-0.487178
C	-6.011737	0.775143	0.132673
C	-5.157132	2.353630	-1.580081
C	-4.744343	2.778207	0.855382
C	-3.422599	-0.420470	-0.124922
C	-2.198540	-1.074223	-0.211359
C	-2.350305	1.652658	-0.612841
C	0.697612	-1.746163	0.794806
C	-1.129925	1.000769	-0.693366
C	2.288663	-0.432052	-0.012550
C	3.615329	0.203039	0.009857
C	-3.118779	-3.231242	0.322535
C	4.125429	0.793534	1.160563
C	4.426197	0.235287	-1.119313
C	-3.454952	-3.134124	1.799420
C	5.370595	1.386721	1.206003
C	5.681004	0.812886	-1.114830
C	6.145184	1.387687	0.056745
H	0.210448	-1.868422	-1.333275
H	-6.933393	1.354583	0.202542
H	-5.864297	0.286798	1.097730
H	-6.173924	0.002053	-0.620483
H	-5.235856	1.606069	-2.370482
H	-4.384060	3.063269	-1.875010
H	-6.103118	2.897438	-1.535015
H	-4.514836	2.338288	1.826900
H	-5.687245	3.321497	0.946271
H	-3.966265	3.508200	0.632466
H	-4.316265	-0.984402	0.097183
H	-2.379162	2.721976	-0.779013
H	0.096722	-1.392620	1.635124
H	0.681730	-2.834603	0.779824
H	-0.232109	1.557905	-0.924003
H	-3.998738	-3.025398	-0.296485
H	-2.799942	-4.246193	0.082495
H	-2.591603	-3.395115	2.411103
H	-4.259245	-3.829362	2.041931
H	-3.780751	-2.134806	2.086706
H	5.718923	1.839986	2.123446
H	6.278873	0.804162	-2.015403
H	7.124619	1.845144	0.074459

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	1.330537
F2	C22	1.327422
O3	C16	1.431941
O3	C18	1.341993
O4	C14	1.355386
O4	C20	1.412009
N5	C8	1.454463
N5	C18	1.260638
C6	C7	1.525757
C6	C12	1.534098
C6	C11	1.534124
C6	C10	1.528852
C7	C15	1.390750
C7	C13	1.392514
C8	H27	1.095808
C8	C9	1.506116
C8	C16	1.550669
C9	C14	1.395730
C9	C17	1.384073
C10	H30	1.091429
C10	H29	1.091583
C10	H28	1.090909
C11	H32	1.090051
C11	H33	1.092084
C11	H31	1.090770
C12	H36	1.089948
C12	H34	1.090894
C12	H35	1.092011
C13	H37	1.079810
C13	C14	1.390390
C15	C17	1.385919
C15	H38	1.082537
C16	H39	1.091877
C16	H40	1.088659
C17	H41	1.081512
C18	C19	1.471015
C19	C22	1.390529
C19	C21	1.390328
C20	C23	1.517773
C20	H42	1.095393
C20	H43	1.090597
C21	C24	1.379991
C22	C25	1.381369
C23	H46	1.089640
C23	H44	1.089791
C23	H45	1.090438
C24	C26	1.385923
C24	H47	1.080964
C25	C26	1.385080
C25	H48	1.080997
C26	H49	1.081145

Total SCF energy

	Value	Units
Total Energy	-1219.07755614	Eh
Nuclear Repulsion	2318.29438546	Eh
Electronic Energy	-3537.37194160	Eh
One Electron Energy	-6271.00550248	Eh
Two Electron Energy	2733.63356087	Eh
Potential Energy	-2433.03894824	Eh
Kinetic Energy	1213.96139209	Eh
Virial Ratio	2.00421444
Dispersion correction	-0.023280337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.97217	56.67336	-0.29882
y	2.50156	-2.81342	-0.31186
z	4.10524	-3.60114	0.50409
μ [Debye]			1.68730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07755614	Eh
Final Single Point Energy	-1219.10083648
Nuclear Repulsion	2318.29438546	Eh
Dispersion correction	-0.023280337	Eh

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