Isocycloseram_CONF53_octanol

Title:	Isocycloseram_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348335
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H19Cl2F4N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Isocycloseram_CONF53_octanol
Cl	-7.504928	-0.952126	-1.761995
Cl	-6.341744	-0.009578	3.362825
F	-4.104412	3.091617	-1.414713
F	-3.527842	3.309641	0.649207
F	-2.034927	3.379546	-0.905556
F	-7.928401	-0.894970	1.105224
O	-2.624718	0.832338	-1.727238
O	8.550141	-2.001162	1.389235
O	7.380393	-0.413103	-1.439026
O	5.415135	0.196385	0.948760
N	-1.299265	0.486580	-1.775960
N	5.234229	-1.836801	-0.002688
N	8.577308	-1.011702	0.410773
C	-2.983309	1.262574	-0.413734
C	-1.772083	0.902891	0.452470
C	-0.790384	0.526936	-0.612488
C	-4.296229	0.635220	-0.004307
C	-3.165098	2.781445	-0.522023
C	0.615053	0.201720	-0.380874
C	6.622016	-2.168352	0.107829
C	-4.648622	0.584975	1.338887
C	-5.176572	0.166698	-0.971276
C	7.176344	-2.368777	1.514166
C	1.437858	-0.195229	-1.434577
C	3.302203	-0.395030	0.050630
C	2.778315	-0.502296	-1.246246
C	1.156054	0.309691	0.896949
C	7.546780	-1.081803	-0.434391
C	2.494658	0.028024	1.100058
C	4.742395	-0.640347	0.365422
C	-6.399198	-0.357232	-0.589262
C	-5.875702	0.064320	1.710347
C	9.832162	-0.326079	0.262850
C	-6.752084	-0.402526	0.746998
C	3.604656	-0.900516	-2.436245
C	10.958762	-1.222724	-0.221542
H	-1.969218	0.049043	1.104304
H	-1.420390	1.715213	1.089296
H	6.788156	-3.063144	-0.497870
H	-3.976784	0.939911	2.109454
H	-4.926312	0.196432	-2.022252
H	6.672215	-1.733692	2.246705
H	7.147113	-3.402469	1.852364
H	1.027946	-0.257632	-2.434981
H	0.549481	0.624736	1.735783
H	4.628418	-2.503381	-0.453032
H	2.912361	0.128978	2.093581
H	9.652540	0.482756	-0.444468
H	10.084580	0.137594	1.218310
H	3.713729	-1.984276	-2.511441
H	3.125362	-0.567961	-3.355866
H	4.606285	-0.473320	-2.412425
H	11.866721	-0.631069	-0.338423
H	10.721708	-1.668078	-1.188196
H	11.175707	-2.023365	0.484819

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.718092
Cl2	C32	1.718528
F3	C18	1.332446
F4	C18	1.335048
F5	C18	1.334957
F6	C34	1.324594
O7	N11	1.370674
O7	C14	1.427930
O8	N13	1.391818
O8	C23	1.427609
O9	C28	1.218251
O10	C30	1.221877
N11	C16	1.270534
N12	C20	1.431116
N12	H46	1.007048
N12	C30	1.344956
N13	C33	1.437574
N13	C28	1.334618
C14	C17	1.511609
C14	C18	1.533539
C14	C15	1.531910
C15	H38	1.090460
C15	C16	1.496399
C15	H37	1.092157
C16	C19	1.461049
C17	C21	1.389559
C17	C22	1.389081
C19	C27	1.391823
C19	C24	1.394585
C20	C23	1.524872
C20	C28	1.526362
C20	H39	1.093218
C21	H40	1.082183
C21	C32	1.383759
C22	H41	1.080770
C22	C31	1.383926
C23	H43	1.088003
C23	H42	1.092745
C24	H44	1.082927
C24	C26	1.388014
C25	C29	1.390109
C25	C30	1.494466
C25	C26	1.402801
C26	C35	1.502503
C27	C29	1.382914
C27	H45	1.082047
C29	H47	1.082477
C31	C34	1.382813
C32	C34	1.383485
C33	H49	1.091610
C33	H48	1.089393
C33	C36	1.519156
C35	H52	1.089185
C35	H51	1.089045
C35	H50	1.091827
C36	H54	1.090392
C36	H55	1.089512
C36	H53	1.090003

Solvation input


CPCM Dielectric	-0.05547957Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2673.00520738	Eh
Nuclear Repulsion	4091.96408478	Eh
Electronic Energy	-6764.96929216	Eh
One Electron Energy	-11815.01411025	Eh
Two Electron Energy	5050.04481809	Eh
Potential Energy	-5337.91505977	Eh
Kinetic Energy	2664.90985239	Eh
Virial Ratio	2.00303776
Dispersion correction	-0.029763554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	112.98752	-111.59972	1.38780
y	-20.73234	18.05031	-2.68203
z	-3.32913	5.00108	1.67196
μ [Debye]			8.77369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00520738	Eh
Final Single Point Energy	-2673.03497094
CPCM Dielectric	-0.05547957	Eh
Nuclear Repulsion	4091.96408478	Eh
Dispersion correction	-0.029763554	Eh

Report data

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