Etoxazole_CONF18_octanol

Title:	Etoxazole_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343086
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_CONF18_octanol
F	3.223313	-2.387798	0.975667
F	3.331336	1.908300	-0.951451
O	1.655276	-1.842647	-0.996398
O	-0.605957	-0.643733	0.779019
N	1.169903	0.324209	-1.291562
C	-5.161278	1.242590	0.164032
C	-3.793861	0.802628	-0.354415
C	0.066713	-0.391707	-1.928167
C	-1.271079	0.006524	-1.360429
C	-6.252117	0.416371	-0.528026
C	-5.367920	2.727693	-0.157223
C	-5.304098	1.056535	1.673538
C	-2.814706	0.281045	0.489181
C	-1.571051	-0.118209	0.001404
C	-3.494697	0.915958	-1.710160
C	0.444211	-1.879192	-1.763391
C	-2.254445	0.525809	-2.190369
C	1.952091	-0.546380	-0.811919
C	3.176680	-0.261122	-0.048918
C	-0.787294	-0.702699	2.187568
C	3.769540	-1.181836	0.818743
C	3.816602	0.978890	-0.132256
C	0.487707	-1.221399	2.802637
C	4.903578	-0.905901	1.554551
C	4.952479	1.293055	0.584282
C	5.492804	0.340499	1.432093
H	0.052100	-0.128912	-2.988903
H	-7.240860	0.716369	-0.173364
H	-6.135462	-0.649260	-0.320618
H	-6.241171	0.546268	-1.611168
H	-5.332500	2.925892	-1.229385
H	-4.605619	3.346992	0.319877
H	-6.342323	3.064884	0.203572
H	-6.294951	1.384669	1.992663
H	-4.574331	1.644355	2.234020
H	-5.199516	0.012199	1.974463
H	-3.026329	0.180131	1.543409
H	-4.223827	1.313599	-2.404794
H	-0.296840	-2.477051	-1.232715
H	0.655176	-2.359013	-2.720123
H	-2.040668	0.631870	-3.248033
H	-1.019730	0.292869	2.580119
H	-1.626123	-1.361763	2.435854
H	0.363276	-1.282068	3.884367
H	1.328745	-0.556390	2.603910
H	0.732471	-2.219752	2.440341
H	5.312712	-1.659914	2.213397
H	5.404802	2.269425	0.474528
H	6.381905	0.572108	2.002409

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	1.333167
F2	C22	1.330551
O3	C16	1.433978
O3	C18	1.342550
O4	C20	1.421397
O4	C14	1.346205
N5	C18	1.264832
N5	C8	1.461106
C6	C12	1.527620
C6	C11	1.533439
C6	C7	1.527149
C6	C10	1.533464
C7	C15	1.392978
C7	C13	1.393717
C8	H27	1.092902
C8	C16	1.543460
C8	C9	1.506852
C9	C14	1.400047
C9	C17	1.387612
C10	H28	1.092427
C10	H30	1.090958
C10	H29	1.091877
C11	H31	1.090903
C11	H33	1.092397
C11	H32	1.091906
C12	H35	1.091894
C12	H34	1.091468
C12	H36	1.091847
C13	C14	1.394277
C13	H37	1.079984
C15	H38	1.082712
C15	C17	1.386017
C16	H40	1.090904
C16	H39	1.090050
C17	H41	1.084252
C18	C19	1.470769
C19	C22	1.397882
C19	C21	1.397152
C20	C23	1.507643
C20	H42	1.095116
C20	H43	1.095283
C21	C24	1.379709
C22	C25	1.379254
C23	H45	1.090447
C23	H46	1.089897
C23	H44	1.090552
C24	H47	1.081667
C24	C26	1.384087
C25	H48	1.081638
C25	C26	1.384954
C26	H49	1.081390

Solvation input


CPCM Dielectric	-0.02678316Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.09797056	Eh
Nuclear Repulsion	2390.99080753	Eh
Electronic Energy	-3610.08877808	Eh
One Electron Energy	-6418.09117244	Eh
Two Electron Energy	2808.00239436	Eh
Potential Energy	-2433.01310007	Eh
Kinetic Energy	1213.91512952	Eh
Virial Ratio	2.00426953
Dispersion correction	-0.024829952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.58548	47.56093	-0.02456
y	6.09578	-6.49252	-0.39674
z	10.33772	-9.19972	1.13800
μ [Debye]			3.06396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09797056	Eh
Final Single Point Energy	-1219.12280051
CPCM Dielectric	-0.02678316	Eh
Nuclear Repulsion	2390.99080753	Eh
Dispersion correction	-0.024829952	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License