Etoxazole_CONF30_water

Title:	Etoxazole_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343052
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_CONF30_water
F	3.923987	1.936183	-1.201240
F	2.836138	-1.994587	1.112359
O	1.828974	-1.382499	-1.369057
O	-0.479773	-0.827318	0.637256
N	1.248807	0.774375	-1.114564
C	-5.115482	0.975722	0.519335
C	-3.735023	0.742013	-0.088869
C	0.162221	0.181634	-1.900876
C	-1.182788	0.356332	-1.247326
C	-5.254207	0.364226	1.912246
C	-6.182523	0.353041	-0.388912
C	-5.364526	2.484765	0.630722
C	-2.738347	0.038395	0.583537
C	-1.478204	-0.159717	0.020182
C	-3.440246	1.244351	-1.354905
C	0.609838	-1.277226	-2.122338
C	-2.185116	1.053709	-1.909065
C	2.073350	-0.158197	-0.875411
C	3.303166	-0.028121	-0.079841
C	-0.700880	-1.492771	1.877584
C	4.182304	1.036940	-0.251257
C	3.649601	-0.956960	0.897886
C	-1.460325	-2.792486	1.727941
C	5.328579	1.191098	0.499918
C	4.781875	-0.841752	1.676028
C	5.619221	0.243380	1.468338
H	0.114085	0.698164	-2.861246
H	-4.540017	0.787215	2.621025
H	-5.120666	-0.719147	1.903169
H	-6.253764	0.564579	2.301186
H	-6.169091	0.781658	-1.391786
H	-7.178078	0.523385	0.026698
H	-6.042610	-0.725400	-0.484085
H	-5.335820	2.977930	-0.341710
H	-4.619987	2.962880	1.270045
H	-6.348124	2.675299	1.065345
H	-2.947842	-0.360013	1.565218
H	-4.184686	1.792368	-1.918365
H	-0.096056	-2.026210	-1.766236
H	0.834881	-1.481136	-3.169140
H	-1.974152	1.458705	-2.892215
H	0.298646	-1.691189	2.262017
H	-1.188998	-0.825631	2.593318
H	-2.485750	-2.648171	1.387845
H	-1.502306	-3.292719	2.696014
H	-0.957600	-3.461841	1.029182
H	5.982490	2.034185	0.323859
H	5.000511	-1.584711	2.430629
H	6.511414	0.350892	2.069141

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	1.333354
F2	C22	1.335811
O3	C18	1.342506
O3	C16	1.436944
O4	C20	1.424826
O4	C14	1.350310
N5	C18	1.267579
N5	C8	1.466389
C6	C7	1.526499
C6	C12	1.533506
C6	C11	1.533369
C6	C10	1.527538
C7	C15	1.393587
C7	C13	1.393044
C8	H27	1.091527
C8	C9	1.505555
C8	C16	1.541972
C9	C14	1.400055
C9	C17	1.388847
C10	H29	1.091610
C10	H30	1.091114
C10	H28	1.091492
C11	H32	1.092190
C11	H33	1.091636
C11	H31	1.090710
C12	H34	1.090715
C12	H36	1.092092
C12	H35	1.091635
C13	H37	1.079960
C13	C14	1.394481
C15	C17	1.385204
C15	H38	1.082590
C16	H40	1.089962
C16	H39	1.089069
C17	H41	1.084026
C18	C19	1.470476
C19	C21	1.391626
C19	C22	1.392375
C20	H43	1.093440
C20	H42	1.089133
C20	C23	1.512749
C21	C24	1.379121
C22	C25	1.378703
C23	H45	1.090486
C23	H44	1.089949
C23	H46	1.090428
C24	C26	1.385814
C24	H47	1.081384
C25	H48	1.081301
C25	C26	1.386288
C26	H49	1.080986

Solvation input


CPCM Dielectric	-0.03225562Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.08874416	Eh
Nuclear Repulsion	2381.54032755	Eh
Electronic Energy	-3600.62907171	Eh
One Electron Energy	-6399.32843891	Eh
Two Electron Energy	2798.69936720	Eh
Potential Energy	-2432.98681644	Eh
Kinetic Energy	1213.89807228	Eh
Virial Ratio	2.00427604
Dispersion correction	-0.024565173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.97065	51.81638	-0.15427
y	-1.32247	0.40267	-0.91980
z	10.07011	-9.12548	0.94463
μ [Debye]			3.37415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08874416	Eh
Final Single Point Energy	-1219.11330933
CPCM Dielectric	-0.03225562	Eh
Nuclear Repulsion	2381.54032755	Eh
Dispersion correction	-0.024565173	Eh

Report data

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