Etoxazole_CONF29_water

Title:	Etoxazole_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343054
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_CONF29_water
F	2.625942	-1.814708	1.599384
F	3.946346	1.483125	-1.458671
O	1.728821	-1.749207	-0.983243
O	-0.505709	-0.667264	0.736672
N	1.272903	0.428750	-1.300774
C	-5.030951	1.317487	0.203812
C	-3.671659	0.882918	-0.333410
C	0.173452	-0.285792	-1.951300
C	-1.160762	0.097127	-1.368621
C	-5.177944	1.061642	1.702733
C	-6.131130	0.540367	-0.528874
C	-5.215856	2.819070	-0.045483
C	-2.710531	0.292943	0.483314
C	-1.471006	-0.099910	-0.017914
C	-3.363573	1.067286	-1.680024
C	0.557953	-1.772882	-1.811839
C	-2.128640	0.681211	-2.174670
C	2.027075	-0.452841	-0.790848
C	3.227279	-0.191542	0.014619
C	-0.747840	-0.997301	2.099905
C	3.502377	-0.896884	1.182671
C	4.155719	0.779425	-0.346496
C	-1.553811	-2.267636	2.260867
C	4.626049	-0.672128	1.948903
C	5.296641	1.034139	0.385243
C	5.525390	0.297623	1.536215
H	0.152591	-0.008696	-3.006746
H	-5.089906	0.002752	1.953121
H	-6.163877	1.390713	2.034687
H	-4.438182	1.610258	2.288763
H	-6.112976	0.722227	-1.604161
H	-7.115202	0.838150	-0.161208
H	-6.028102	-0.534683	-0.370355
H	-5.173599	3.068246	-1.106443
H	-4.447302	3.402178	0.465246
H	-6.187127	3.148464	0.329170
H	-2.934556	0.137401	1.528134
H	-4.082706	1.514143	-2.354562
H	-0.203034	-2.393258	-1.341293
H	0.823651	-2.216477	-2.771101
H	-1.905286	0.838769	-3.223629
H	0.241689	-1.129143	2.533984
H	-1.212657	-0.160001	2.626388
H	-2.568213	-2.175521	1.872833
H	-1.626167	-2.514178	3.320314
H	-1.068293	-3.103611	1.756622
H	4.788894	-1.244989	2.851228
H	5.993162	1.792444	0.055808
H	6.413946	0.484533	2.122704

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	1.335735
F2	C22	1.332653
O3	C18	1.344074
O3	C16	1.434595
O4	C20	1.423361
O4	C14	1.350218
N5	C18	1.267282
N5	C8	1.463744
C6	C10	1.527687
C6	C12	1.533326
C6	C7	1.524838
C6	C11	1.533342
C7	C15	1.393656
C7	C13	1.392435
C8	C9	1.505413
C8	H27	1.091414
C8	C16	1.542312
C9	C17	1.388401
C9	C14	1.399816
C10	H30	1.091631
C10	H29	1.091121
C10	H28	1.091647
C11	H33	1.091547
C11	H31	1.090708
C11	H32	1.091902
C12	H34	1.090647
C12	H36	1.091894
C12	H35	1.091574
C13	H37	1.079828
C13	C14	1.393551
C15	H38	1.082513
C15	C17	1.385203
C16	H40	1.089750
C16	H39	1.088752
C17	H41	1.083986
C18	C19	1.468858
C19	C22	1.391108
C19	C21	1.391952
C20	H43	1.092845
C20	H42	1.088565
C20	C23	1.513026
C21	C24	1.378501
C22	C25	1.379139
C23	H44	1.089985
C23	H45	1.090159
C23	H46	1.090342
C24	H47	1.081147
C24	C26	1.385476
C25	C26	1.385467
C25	H48	1.081062
C26	H49	1.080942

Solvation input


CPCM Dielectric	-0.03183051Eh
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	-1219.08826873	Eh
Nuclear Repulsion	2391.16886406	Eh
Electronic Energy	-3610.25713279	Eh
One Electron Energy	-6418.59646281	Eh
Two Electron Energy	2808.33933002	Eh
Potential Energy	-2433.02586634	Eh
Kinetic Energy	1213.93759761	Eh
Virial Ratio	2.00424295
Dispersion correction	-0.024771868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.18479	51.01659	-0.16820
y	3.34269	-4.01029	-0.66760
z	9.07335	-7.91602	1.15733
μ [Debye]			3.42285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08826873	Eh
Final Single Point Energy	-1219.1130406
CPCM Dielectric	-0.03183051	Eh
Nuclear Repulsion	2391.16886406	Eh
Dispersion correction	-0.024771868	Eh

Report data

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