Etoxazole_CONF48_octanol

Title:	Etoxazole_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343070
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_CONF48_octanol
F	2.670811	1.771371	1.497128
F	4.489703	-1.384445	-1.402618
O	1.959569	-1.272660	1.058213
O	-2.171960	-2.364993	-0.125598
N	1.377972	-0.375493	-0.912864
C	-4.735055	1.896050	-0.021268
C	-3.446480	1.089082	-0.155896
C	0.227221	-1.181370	-0.524572
C	-1.031716	-0.360223	-0.404436
C	-4.624232	2.823187	1.195261
C	-5.965331	1.008678	0.166611
C	-4.943561	2.739511	-1.284952
C	-3.435788	-0.303437	-0.083328
C	-2.248671	-1.018850	-0.202990
C	-2.230948	1.740515	-0.347288
C	0.660224	-1.838366	0.810757
C	-1.048322	1.023582	-0.469584
C	2.233645	-0.493281	0.004643
C	3.543456	0.182521	0.041786
C	-3.357405	-3.130969	0.034358
C	3.725202	1.319770	0.811699
C	4.639738	-0.280601	-0.666308
C	-2.966798	-4.588246	0.052535
C	4.927818	1.989903	0.881009
C	5.866771	0.349565	-0.627969
C	5.997707	1.488731	0.152466
H	0.074755	-1.948570	-1.288218
H	-5.537985	3.410456	1.311527
H	-3.794647	3.525766	1.103580
H	-4.477321	2.254331	2.115519
H	-5.904309	0.401881	1.072064
H	-6.124944	0.337966	-0.680041
H	-6.857039	1.631479	0.256799
H	-4.122083	3.436424	-1.456961
H	-5.858590	3.330032	-1.200439
H	-5.036808	2.110302	-2.172242
H	-4.362739	-0.836468	0.069657
H	-2.189877	2.821146	-0.404279
H	0.012765	-1.594979	1.652901
H	0.762134	-2.921056	0.739392
H	-0.118783	1.557823	-0.619266
H	-3.862655	-2.859706	0.967248
H	-4.050942	-2.931278	-0.789321
H	-2.286213	-4.809678	0.875495
H	-2.490127	-4.886000	-0.882170
H	-3.858450	-5.201439	0.182735
H	5.027083	2.879921	1.487560
H	6.701201	-0.042663	-1.193704
H	6.951841	1.995946	0.194472

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	1.336225
F2	C22	1.335341
O3	C18	1.338865
O3	C16	1.438595
O4	C20	1.420417
O4	C14	1.350546
N5	C8	1.457545
N5	C18	1.260107
C6	C11	1.528498
C6	C10	1.533560
C6	C12	1.533557
C6	C7	1.526351
C7	C15	1.392305
C7	C13	1.394450
C8	C9	1.507859
C8	H27	1.093159
C8	C16	1.549916
C9	C17	1.385437
C9	C14	1.398338
C10	H29	1.090978
C10	H30	1.091813
C10	H28	1.092404
C11	H33	1.091402
C11	H31	1.091683
C11	H32	1.091856
C12	H34	1.090917
C12	H35	1.092307
C12	H36	1.091734
C13	C14	1.391180
C13	H37	1.080169
C15	H38	1.082912
C15	C17	1.388364
C16	H40	1.089815
C16	H39	1.089792
C17	H41	1.082525
C18	C19	1.474345
C19	C21	1.385328
C19	C22	1.384815
C20	C23	1.508828
C20	H43	1.095133
C20	H42	1.095055
C21	C24	1.378466
C22	C25	1.379924
C23	H44	1.090638
C23	H46	1.089955
C23	H45	1.090663
C24	C26	1.388024
C24	H47	1.081614
C25	H48	1.081745
C25	C26	1.387055
C26	H49	1.081389

Solvation input


CPCM Dielectric	-0.02378174Eh
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	-1219.10069253	Eh
Nuclear Repulsion	2314.94875138	Eh
Electronic Energy	-3534.04944391	Eh
One Electron Energy	-6265.31915476	Eh
Two Electron Energy	2731.26971085	Eh
Potential Energy	-2433.02770467	Eh
Kinetic Energy	1213.92701214	Eh
Virial Ratio	2.00426194
Dispersion correction	-0.022877564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.93732	54.47708	-0.46023
y	1.19482	-1.56156	-0.36673
z	1.31102	-0.63084	0.68018
μ [Debye]			2.28613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.10069253	Eh
Final Single Point Energy	-1219.12357009
CPCM Dielectric	-0.02378174	Eh
Nuclear Repulsion	2314.94875138	Eh
Dispersion correction	-0.022877564	Eh

Report data

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