flumorph_E_CONF1_octanol

Title:	flumorph_E_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399182
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_CONF1_octanol
F	2.701732	4.061494	0.488921
O	4.730522	-0.667604	1.577661
O	2.257981	-2.152784	-2.350603
O	-4.571654	1.456400	-0.595131
O	-5.677917	-0.594975	0.483901
N	2.854145	-1.787835	-0.202870
C	2.565964	-1.690485	1.216854
C	4.278365	-1.860243	-0.484779
C	3.347656	-0.542352	1.828916
C	4.988671	-0.701500	0.191303
C	1.946198	-1.906179	-1.188362
C	-0.134644	-0.657180	-0.468010
C	0.498413	-1.771857	-0.861084
C	-1.588672	-0.674336	-0.201193
C	0.584460	0.618518	-0.252792
C	-2.378749	0.434999	-0.536009
C	-2.199044	-1.770784	0.386843
C	-3.740951	0.437682	-0.302816
C	0.379118	1.344588	0.921261
C	1.492376	1.112001	-1.188633
C	-4.351664	-0.689022	0.287709
C	-3.570038	-1.780182	0.626332
C	1.089174	2.505446	1.179364
C	2.208363	2.275278	-0.949434
C	2.001159	2.945501	0.239080
C	-4.023252	2.624279	-1.170531
C	-6.344584	-1.687687	1.083432
H	2.854976	-2.629856	1.701424
H	1.502557	-1.550251	1.391538
H	4.451944	-1.818814	-1.557256
H	4.676781	-2.812591	-0.118328
H	2.972406	0.412477	1.439098
H	3.209016	-0.540244	2.911298
H	6.067137	-0.804483	0.060755
H	4.680376	0.241597	-0.281628
H	-0.081667	-2.661697	-1.083547
H	-1.907842	1.293283	-0.996977
H	-1.611025	-2.627577	0.689813
H	-0.328465	0.989425	1.659784
H	1.639221	0.595944	-2.128578
H	-4.009282	-2.650382	1.095234
H	0.940320	3.054384	2.099970
H	2.910613	2.652546	-1.681662
H	-4.849974	3.318953	-1.304120
H	-3.571969	2.428927	-2.147314
H	-3.276742	3.090759	-0.521545
H	-5.973682	-1.892014	2.091556
H	-6.262800	-2.597996	0.483243
H	-7.394133	-1.409254	1.150628

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	1.341143
O2	C9	1.411076
O2	C10	1.410595
O3	C11	1.228343
O4	C26	1.412718
O4	C18	1.346589
O5	C21	1.343980
O5	C27	1.413472
N6	C8	1.453657
N6	C11	1.345202
N6	C7	1.451944
C7	C9	1.517851
C7	H28	1.095789
C7	H29	1.086745
C8	H30	1.087223
C8	H31	1.095440
C8	C10	1.517994
C9	H32	1.097483
C9	H33	1.091227
C10	H34	1.091209
C10	H35	1.099155
C11	C13	1.490381
C12	C15	1.480147
C12	C14	1.478406
C12	C13	1.340811
C13	H36	1.085264
C14	C17	1.385835
C14	C16	1.402479
C15	C20	1.394143
C15	C19	1.395616
C16	C18	1.382020
C16	H37	1.082080
C17	C22	1.391786
C17	H38	1.082428
C18	C21	1.411082
C19	H39	1.082696
C19	C23	1.385059
C20	C24	1.386747
C20	H40	1.082301
C21	C22	1.384281
C22	H41	1.081690
C23	C25	1.381846
C23	H42	1.082130
C24	C25	1.380108
C24	H43	1.082425
C26	H45	1.093583
C26	H44	1.088066
C26	H46	1.093647
C27	H47	1.093450
C27	H49	1.087931
C27	H48	1.093425

Solvation input


CPCM Dielectric	-0.03913096Eh
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	-1269.07984521	Eh
Nuclear Repulsion	2507.30490032	Eh
Electronic Energy	-3776.38474553	Eh
One Electron Energy	-6715.27028299	Eh
Two Electron Energy	2938.88553746	Eh
Potential Energy	-2532.77996522	Eh
Kinetic Energy	1263.70012001	Eh
Virial Ratio	2.00425712
Dispersion correction	-0.027347694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.70556	4.76679	-0.93877
y	-9.22489	9.18835	-0.03654
z	4.09542	-2.44651	1.64891
μ [Debye]			4.82376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07984521	Eh
Final Single Point Energy	-1269.1071929
CPCM Dielectric	-0.03913096	Eh
Nuclear Repulsion	2507.30490032	Eh
Dispersion correction	-0.027347694	Eh

Report data

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