flumorph_E_CONF17_octanol

Title:	flumorph_E_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399179
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_E_CONF17_octanol
F	1.653071	5.288376	-0.325688
O	4.709416	-3.872640	-0.632365
O	2.761556	-0.021622	1.595760
O	-4.478557	0.897016	-1.371583
O	-5.519044	-0.925394	0.107747
N	3.184028	-1.611181	0.048990
C	2.791781	-2.459985	-1.060207
C	4.614866	-1.629511	0.292271
C	3.313283	-3.866791	-0.836414
C	5.075386	-3.065216	0.466212
C	2.353821	-0.821452	0.759897
C	0.020742	-0.010000	0.372314
C	0.895803	-1.013786	0.530372
C	-1.432112	-0.271613	0.341437
C	0.459023	1.391611	0.182694
C	-2.259450	0.477961	-0.507610
C	-2.007844	-1.252558	1.134452
C	-3.617943	0.236533	-0.575323
C	1.400988	1.724459	-0.788172
C	-0.085674	2.410545	0.963129
C	-4.190715	-0.768975	0.231653
C	-3.375946	-1.500139	1.079965
C	1.811287	3.036919	-0.967241
C	0.318584	3.726143	0.805340
C	1.263295	4.014738	-0.160829
C	-3.983362	1.964848	-2.153049
C	-6.154500	-1.908001	0.900063
H	3.207479	-2.050385	-1.987631
H	1.710487	-2.479834	-1.178440
H	4.852944	-1.057672	1.186068
H	5.135703	-1.162607	-0.550716
H	2.793156	-4.316996	0.021232
H	3.108416	-4.483386	-1.713216
H	6.163238	-3.098079	0.546386
H	4.657665	-3.470148	1.398868
H	0.528356	-2.033563	0.567749
H	-1.815585	1.243488	-1.130075
H	-1.401235	-1.820913	1.827557
H	1.813391	0.953065	-1.427149
H	-0.827046	2.174995	1.716151
H	-3.792403	-2.263671	1.723188
H	2.540075	3.292045	-1.725763
H	-0.095305	4.512875	1.422836
H	-4.837311	2.378470	-2.685616
H	-3.244467	1.631176	-2.887108
H	-3.540270	2.752481	-1.536919
H	-5.781980	-2.913154	0.684249
H	-7.212557	-1.868417	0.649726
H	-6.041371	-1.708332	1.969191

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	1.342109
O2	C9	1.410978
O2	C10	1.411644
O3	C11	1.226639
O4	C18	1.345706
O4	C26	1.412860
O5	C27	1.413183
O5	C21	1.343234
N6	C11	1.348445
N6	C8	1.451489
N6	C7	1.450739
C7	H28	1.095761
C7	H29	1.087920
C7	C9	1.516954
C8	C10	1.517756
C8	H30	1.087453
C8	H31	1.095398
C9	H32	1.099442
C9	H33	1.091303
C10	H35	1.099231
C10	H34	1.091297
C11	C13	1.488452
C12	C15	1.480729
C12	C14	1.476543
C12	C13	1.341007
C13	H36	1.084601
C14	C17	1.386576
C14	C16	1.402580
C15	C19	1.393078
C15	C20	1.394274
C16	C18	1.381440
C16	H37	1.081901
C17	C22	1.391391
C17	H38	1.082311
C18	C21	1.410789
C19	H39	1.083244
C19	C23	1.386709
C20	C24	1.385323
C20	H40	1.082663
C21	C22	1.384949
C22	H41	1.081736
C23	H42	1.082394
C23	C25	1.380842
C24	H43	1.082383
C24	C25	1.381756
C26	H46	1.093761
C26	H45	1.093684
C26	H44	1.088090
C27	H49	1.093481
C27	H48	1.087989
C27	H47	1.093471

Solvation input


CPCM Dielectric	-0.04349945Eh
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	-1269.08052079	Eh
Nuclear Repulsion	2426.49152014	Eh
Electronic Energy	-3695.57204092	Eh
One Electron Energy	-6554.59145749	Eh
Two Electron Energy	2859.01941657	Eh
Potential Energy	-2532.78099271	Eh
Kinetic Energy	1263.70047192	Eh
Virial Ratio	2.00425738
Dispersion correction	-0.023642228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.50104	2.44907	-1.05197
y	-20.00397	18.35361	-1.65036
z	-2.55040	1.58099	-0.96941
μ [Debye]			5.55143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08052079	Eh
Final Single Point Energy	-1269.10416301
CPCM Dielectric	-0.04349945	Eh
Nuclear Repulsion	2426.49152014	Eh
Dispersion correction	-0.023642228	Eh

Report data

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