Etoxazole_CONF12_octanol

Title:	Etoxazole_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343088
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_CONF12_octanol
F	2.069731	1.766758	0.706075
F	4.290225	-2.111790	-0.717763
O	1.596077	-1.880587	-0.782884
O	-0.539086	-0.605810	0.737827
N	1.193362	0.210582	-1.487124
C	-5.069411	1.249119	0.163203
C	-3.738914	0.792619	-0.427506
C	0.067661	-0.578119	-1.990652
C	-1.246357	-0.100167	-1.426285
C	-6.033072	1.757287	-0.908408
C	-4.819150	2.382669	1.164951
C	-5.732473	0.070215	0.887509
C	-2.745499	0.312527	0.432247
C	-1.519532	-0.125973	-0.048615
C	-3.463543	0.825071	-1.787486
C	0.456609	-2.029542	-1.639921
C	-2.233611	0.383771	-2.265779
C	1.923825	-0.580335	-0.825675
C	3.110329	-0.197330	-0.050198
C	-0.721362	-0.671978	2.144229
C	3.141206	0.976184	0.700022
C	4.253023	-0.991341	0.006256
C	0.538919	-1.238330	2.750541
C	4.226778	1.345082	1.467415
C	5.361114	-0.660725	0.757691
C	5.336663	0.515637	1.490589
H	0.013664	-0.460088	-3.074812
H	-6.281158	0.986057	-1.640049
H	-5.633978	2.618398	-1.447870
H	-6.968389	2.072540	-0.442353
H	-4.337125	3.237562	0.686544
H	-4.185861	2.065845	1.994931
H	-5.763226	2.729418	1.591187
H	-6.692365	0.373820	1.311303
H	-5.120036	-0.306741	1.708165
H	-5.919586	-0.761074	0.204912
H	-2.943587	0.283060	1.495600
H	-4.193407	1.188839	-2.496901
H	-0.314011	-2.593884	-1.116735
H	0.759674	-2.591880	-2.525075
H	-2.041505	0.417605	-3.332320
H	-0.924270	0.325633	2.547829
H	-1.579292	-1.308498	2.385967
H	0.411318	-1.324471	3.829830
H	1.398952	-0.592982	2.569867
H	0.761176	-2.232202	2.360904
H	4.197759	2.262678	2.039425
H	6.226687	-1.309291	0.762999
H	6.196050	0.791702	2.086220

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	1.331579
F2	C22	1.334539
O3	C16	1.433558
O3	C18	1.341605
O4	C20	1.419707
O4	C14	1.345366
N5	C18	1.263582
N5	C8	1.463828
C6	C7	1.525632
C6	C11	1.533318
C6	C10	1.528145
C6	C12	1.534303
C7	C15	1.387958
C7	C13	1.398763
C8	H27	1.091902
C8	C16	1.543023
C8	C9	1.507843
C9	C14	1.404730
C9	C17	1.383335
C10	H30	1.091517
C10	H29	1.091699
C10	H28	1.091623
C11	H31	1.091817
C11	H32	1.091008
C11	H33	1.092333
C12	H34	1.092323
C12	H35	1.091170
C12	H36	1.091784
C13	C14	1.387986
C13	H37	1.082047
C15	H38	1.080878
C15	C17	1.391489
C16	H40	1.091591
C16	H39	1.089064
C17	H41	1.084232
C18	C19	1.468281
C19	C21	1.393169
C19	C22	1.392620
C20	C23	1.508866
C20	H42	1.095122
C20	H43	1.095280
C21	C24	1.379654
C22	C25	1.379067
C23	H45	1.090309
C23	H46	1.090411
C23	H44	1.090214
C24	C26	1.385771
C24	H47	1.081675
C25	H48	1.081611
C25	C26	1.386205
C26	H49	1.081450

Solvation input


CPCM Dielectric	-0.02724637Eh
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	-1219.10015001	Eh
Nuclear Repulsion	2411.53410035	Eh
Electronic Energy	-3630.63425036	Eh
One Electron Energy	-6459.10579828	Eh
Two Electron Energy	2828.47154791	Eh
Potential Energy	-2433.02787499	Eh
Kinetic Energy	1213.92772498	Eh
Virial Ratio	2.00426090
Dispersion correction	-0.025418059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.37953	46.31105	-0.06849
y	5.58374	-6.01462	-0.43088
z	10.95803	-9.61498	1.34305
μ [Debye]			3.58938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.10015001	Eh
Final Single Point Energy	-1219.12556807
CPCM Dielectric	-0.02724637	Eh
Nuclear Repulsion	2411.53410035	Eh
Dispersion correction	-0.025418059	Eh

Report data

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