flumorph_Z_CONF4_octanol

Title:	flumorph_Z_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399152
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_CONF4_octanol
F	-6.617682	0.557883	0.260968
O	3.183118	-2.782474	2.398489
O	0.956990	-2.706062	-1.868363
O	2.808395	1.935920	-1.904288
O	2.638225	3.601935	0.039209
N	1.530660	-2.075533	0.226673
C	1.219656	-1.618931	1.567558
C	2.946494	-2.334463	0.030306
C	1.798799	-2.590725	2.582147
C	3.461687	-3.272640	1.104766
C	0.652247	-2.211910	-0.784765
C	-1.165691	-0.513348	-0.358879
C	-0.755032	-1.772444	-0.575522
C	-0.218656	0.617524	-0.268492
C	-2.605396	-0.223615	-0.183733
C	0.823245	0.748242	-1.196492
C	-0.315958	1.541040	0.760895
C	1.769721	1.747179	-1.068808
C	-3.437610	-1.113417	0.497508
C	-3.167522	0.945602	-0.698656
C	1.675277	2.665786	-0.002811
C	0.627193	2.555793	0.895999
C	-4.791352	-0.861230	0.648546
C	-4.519984	1.213278	-0.559751
C	-5.309468	0.301573	0.113372
C	2.973496	1.036995	-2.982288
C	2.582551	4.578287	1.058556
H	0.144108	-1.560373	1.715574
H	1.637179	-0.618820	1.725213
H	3.488017	-1.382418	0.074248
H	3.116807	-2.770003	-0.951279
H	1.653515	-2.195446	3.588949
H	1.263518	-3.548554	2.515415
H	3.020913	-4.269557	0.964976
H	4.544924	-3.370714	1.018555
H	-1.488759	-2.556809	-0.730276
H	0.868595	0.066955	-2.035659
H	-1.113918	1.468828	1.488874
H	-3.022288	-2.011067	0.937751
H	-2.547137	1.656598	-1.228882
H	0.529670	3.251541	1.718601
H	-5.428079	-1.552728	1.185219
H	-4.951522	2.117325	-0.969591
H	3.880192	1.341396	-3.501224
H	2.137891	1.081152	-3.686366
H	3.095756	0.003924	-2.642928
H	1.668050	5.175419	1.005005
H	3.435437	5.235435	0.901993
H	2.661327	4.136269	2.055612

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	1.341232
O2	C10	1.411234
O2	C9	1.409552
O3	C11	1.229325
O4	C26	1.413297
O4	C18	1.346289
O5	C21	1.343655
O5	C27	1.412597
N6	C7	1.450235
N6	C8	1.452650
N6	C11	1.346557
C7	H29	1.095172
C7	C9	1.519599
C7	H28	1.087263
C8	C10	1.516596
C8	H31	1.087295
C8	H30	1.096160
C9	H32	1.091331
C9	H33	1.099279
C10	H35	1.091079
C10	H34	1.098939
C11	C13	1.489076
C12	C15	1.478977
C12	C13	1.341975
C12	C14	1.477808
C13	H36	1.085142
C14	C17	1.386357
C14	C16	1.401367
C15	C19	1.395857
C15	C20	1.395779
C16	H37	1.081855
C16	C18	1.382026
C17	C22	1.391945
C17	H38	1.082547
C18	C21	1.410357
C19	H39	1.082627
C19	C23	1.385290
C20	H40	1.082374
C20	C24	1.385676
C21	C22	1.385077
C22	H41	1.081781
C23	C25	1.380929
C23	H42	1.082409
C24	C25	1.381154
C24	H43	1.082356
C26	H46	1.094234
C26	H44	1.088142
C26	H45	1.093577
C27	H47	1.093502
C27	H48	1.088012
C27	H49	1.093484

Solvation input


CPCM Dielectric	-0.03811595Eh
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	-1269.08024567	Eh
Nuclear Repulsion	2510.60296200	Eh
Electronic Energy	-3779.68320768	Eh
One Electron Energy	-6722.06359628	Eh
Two Electron Energy	2942.38038860	Eh
Potential Energy	-2532.77407915	Eh
Kinetic Energy	1263.69383348	Eh
Virial Ratio	2.00426243
Dispersion correction	-0.026615296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.79562	-23.68678	0.10884
y	-0.77281	1.62286	0.85005
z	4.62832	-3.02630	1.60201
μ [Debye]			4.61802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08024567	Eh
Final Single Point Energy	-1269.10686097
CPCM Dielectric	-0.03811595	Eh
Nuclear Repulsion	2510.602962	Eh
Dispersion correction	-0.026615296	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License