Etoxazole_CONF14_octanol

Title:	Etoxazole_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343087
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_CONF14_octanol
F	4.319153	-1.605419	-1.504355
F	2.064798	1.347671	1.359937
O	1.622215	-1.411647	-1.452300
O	-0.520541	-0.851145	0.470917
N	1.192166	0.782782	-1.275886
C	-5.100256	1.067085	0.602725
C	-3.742748	0.840820	-0.056687
C	0.068422	0.240856	-2.041139
C	-1.244575	0.443102	-1.327706
C	-6.203512	0.533421	-0.319330
C	-5.307070	2.570454	0.824706
C	-5.222781	0.361694	1.952538
C	-2.743294	0.078636	0.545194
C	-1.509886	-0.118517	-0.072586
C	-3.472246	1.406588	-1.300465
C	0.477025	-1.226186	-2.292709
C	-2.245461	1.205310	-1.913296
C	1.936678	-0.194898	-0.982413
C	3.123908	-0.136048	-0.121314
C	-0.707681	-1.486722	1.725904
C	4.274196	-0.873807	-0.389112
C	3.144974	0.637580	1.037042
C	0.562053	-2.229234	2.063390
C	5.380677	-0.864320	0.433503
C	4.229696	0.676543	1.888753
C	5.346415	-0.083390	1.578372
H	0.000643	0.773824	-2.991664
H	-7.185578	0.686246	0.134064
H	-6.085743	-0.536595	-0.502070
H	-6.210241	1.036626	-1.287177
H	-5.281343	3.131309	-0.110554
H	-4.538597	2.984518	1.480718
H	-6.277076	2.757932	1.290845
H	-6.208860	0.553867	2.379181
H	-4.485263	0.717177	2.674798
H	-5.115316	-0.721328	1.864963
H	-2.927322	-0.369047	1.510884
H	-4.215879	2.009855	-1.805727
H	-0.282407	-1.961689	-2.031678
H	0.778716	-1.388450	-3.329201
H	-2.058829	1.654280	-2.882439
H	-0.931525	-0.744229	2.499246
H	-1.553689	-2.180828	1.677347
H	1.411215	-1.551778	2.157744
H	0.799826	-2.983157	1.312393
H	0.437552	-2.738090	3.019468
H	6.250416	-1.455249	0.179735
H	4.194998	1.286018	2.781738
H	6.203369	-0.066475	2.237733

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	1.334558
F2	C22	1.332393
O3	C16	1.432530
O3	C18	1.341700
O4	C20	1.419145
O4	C14	1.345713
N5	C18	1.263441
N5	C8	1.463590
C6	C7	1.526056
C6	C11	1.533677
C6	C10	1.533674
C6	C12	1.527935
C7	C15	1.392928
C7	C13	1.393590
C8	H27	1.091855
C8	C16	1.543521
C8	C9	1.507929
C9	C14	1.400404
C9	C17	1.387678
C10	H28	1.092417
C10	H29	1.091878
C10	H30	1.090866
C11	H31	1.090840
C11	H33	1.092403
C11	H32	1.091948
C12	H35	1.091769
C12	H36	1.091858
C12	H34	1.091470
C13	H37	1.080205
C13	C14	1.393491
C15	C17	1.386029
C15	H38	1.082687
C16	H40	1.091633
C16	H39	1.088962
C17	H41	1.084271
C18	C19	1.467811
C19	C22	1.393102
C19	C21	1.392540
C20	C23	1.509121
C20	H42	1.095199
C20	H43	1.095386
C21	C24	1.378799
C22	C25	1.379693
C23	H45	1.090382
C23	H46	1.090193
C23	H44	1.090379
C24	H47	1.081684
C24	C26	1.386272
C25	C26	1.385964
C25	H48	1.081705
C26	H49	1.081394

Solvation input


CPCM Dielectric	-0.02723252Eh
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	-1219.09997033	Eh
Nuclear Repulsion	2408.77158600	Eh
Electronic Energy	-3627.87155633	Eh
One Electron Energy	-6453.61395952	Eh
Two Electron Energy	2825.74240319	Eh
Potential Energy	-2433.02736981	Eh
Kinetic Energy	1213.92739948	Eh
Virial Ratio	2.00426102
Dispersion correction	-0.025349224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.73999	46.64412	-0.09587
y	0.77495	-1.69070	-0.91576
z	11.71982	-10.68568	1.03414
μ [Debye]			3.51950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09997033	Eh
Final Single Point Energy	-1219.12531955
CPCM Dielectric	-0.02723252	Eh
Nuclear Repulsion	2408.771586	Eh
Dispersion correction	-0.025349224	Eh

Report data

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