flumorph_Z_CONF1_octanol

Title:	flumorph_Z_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399160
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_Z_CONF1_octanol
F	-6.647583	0.672995	0.198394
O	3.349438	-1.621608	2.025600
O	0.802814	-2.817276	-1.949040
O	2.905389	1.656733	-1.694901
O	2.759346	3.264795	0.300559
N	1.355224	-2.435976	0.207458
C	1.027982	-2.155254	1.593657
C	2.736712	-2.848444	0.024694
C	2.021542	-1.167018	2.177130
C	3.659819	-1.827520	0.665524
C	0.500075	-2.409228	-0.829972
C	-1.236713	-0.631518	-0.355705
C	-0.884118	-1.899652	-0.614504
C	-0.238379	0.447833	-0.200600
C	-2.665303	-0.279243	-0.197493
C	0.835168	0.558650	-1.094262
C	-0.319046	1.339055	0.858327
C	1.828083	1.500413	-0.902509
C	-3.554926	-1.157032	0.424209
C	-3.160273	0.936822	-0.671574
C	1.749417	2.385038	0.193195
C	0.668756	2.299756	1.055242
C	-4.898496	-0.847059	0.557031
C	-4.501633	1.263612	-0.548521
C	-5.349273	0.362191	0.065502
C	3.045915	0.804413	-2.813284
C	2.736347	4.186564	1.371041
H	1.069315	-3.091967	2.161008
H	0.018125	-1.763508	1.684269
H	2.966100	-2.932384	-1.034777
H	2.889054	-3.833986	0.477683
H	1.893703	-0.185672	1.702495
H	1.835236	-1.050108	3.246059
H	4.690629	-2.181874	0.614928
H	3.600162	-0.881245	0.108783
H	-1.654177	-2.639939	-0.806151
H	0.873092	-0.095599	-1.954762
H	-1.140548	1.283894	1.561037
H	-3.193874	-2.092439	0.832009
H	-2.496040	1.639743	-1.157615
H	0.582262	2.970352	1.899549
H	-5.579231	-1.530910	1.047213
H	-4.879133	2.204752	-0.926901
H	3.985282	1.075663	-3.290764
H	2.236152	0.938642	-3.535945
H	3.091969	-0.250456	-2.527385
H	1.862282	4.842164	1.329822
H	3.632127	4.795883	1.270924
H	2.761298	3.686597	2.343179

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	C25	1.341592
O2	C9	1.411709
O2	C10	1.410157
O3	C11	1.229011
O4	C26	1.413145
O4	C18	1.346443
O5	C21	1.343673
O5	C27	1.412841
N6	C7	1.451702
N6	C8	1.453286
N6	C11	1.344714
C7	C9	1.517963
C7	H28	1.095914
C7	H29	1.086962
C8	H30	1.087264
C8	H31	1.095308
C8	C10	1.518247
C9	H32	1.097571
C9	H33	1.091324
C10	H34	1.091190
C10	H35	1.099525
C11	C13	1.490666
C12	C15	1.479864
C12	C13	1.341441
C12	C14	1.478420
C13	H36	1.085239
C14	C17	1.386402
C14	C16	1.401219
C15	C19	1.395871
C15	C20	1.395909
C16	H37	1.081638
C16	C18	1.381871
C17	C22	1.391932
C17	H38	1.082455
C18	C21	1.410431
C19	H39	1.082426
C19	C23	1.385246
C20	H40	1.082377
C20	C24	1.386067
C21	C22	1.385000
C22	H41	1.081681
C23	C25	1.380973
C23	H42	1.082280
C24	C25	1.381332
C24	H43	1.082323
C26	H44	1.088106
C26	H45	1.093605
C26	H46	1.093896
C27	H47	1.093389
C27	H48	1.087987
C27	H49	1.093454

Solvation input


CPCM Dielectric	-0.03775550Eh
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	-1269.08004632	Eh
Nuclear Repulsion	2553.57435239	Eh
Electronic Energy	-3822.65439870	Eh
One Electron Energy	-6807.89948747	Eh
Two Electron Energy	2985.24508877	Eh
Potential Energy	-2532.77383302	Eh
Kinetic Energy	1263.69378670	Eh
Virial Ratio	2.00426231
Dispersion correction	-0.028700427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.34317	-24.20281	0.14036
y	0.34630	0.44004	0.78633
z	4.54283	-2.90765	1.63518
μ [Debye]			4.62567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08004632	Eh
Final Single Point Energy	-1269.10874674
CPCM Dielectric	-0.0377555	Eh
Nuclear Repulsion	2553.57435239	Eh
Dispersion correction	-0.028700427	Eh

Report data

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