Isocycloseram_CONF89_octanol

Title:	Isocycloseram_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348318
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_CONF89_octanol
Cl	-5.836030	0.274179	3.609018
Cl	-7.084721	-1.761012	-1.164617
F	-4.376613	2.920470	-1.750020
F	-3.675481	3.522918	0.194603
F	-2.324908	3.502488	-1.485004
F	-7.334941	-1.287519	1.685166
O	-2.654142	0.831340	-1.874268
O	8.560326	-2.102603	0.862565
O	7.127047	-0.631764	-1.907884
O	5.453076	0.125498	0.629418
N	-1.367957	0.361536	-1.892250
N	5.124648	-1.945833	-0.191149
N	8.496990	-1.157454	-0.157607
C	-2.970973	1.402420	-0.603420
C	-1.674408	1.287779	0.209392
C	-0.798178	0.590359	-0.780464
C	-4.154240	0.677578	0.009636
C	-3.341999	2.856433	-0.912225
C	0.587250	0.199380	-0.530644
C	6.510532	-2.301564	-0.211524
C	-4.980428	-0.108166	-0.783225
C	-4.420193	0.810066	1.368040
C	7.203493	-2.447416	1.139457
C	1.145104	0.407409	0.728094
C	3.242429	-0.463074	-0.013316
C	2.470099	0.091826	1.011105
C	1.369025	-0.371261	-1.534375
C	7.387129	-1.253982	-0.894037
C	2.682157	-0.701194	-1.267775
C	4.698347	-0.725729	0.183780
C	-5.494565	0.144223	1.929950
C	-6.053439	-0.770623	-0.211208
C	9.734193	-0.490271	-0.457228
C	-6.310856	-0.646978	1.141418
C	3.008059	0.345751	2.388673
C	10.816435	-1.424151	-0.972031
H	-1.800822	0.689736	1.112107
H	-1.247491	2.243574	0.518643
H	6.600185	-3.225109	-0.789665
H	-4.796432	-0.225867	-1.841616
H	-3.791079	1.414774	2.008300
H	6.780317	-1.773891	1.888783
H	7.199760	-3.464265	1.527072
H	0.541403	0.830298	1.522221
H	0.960838	-0.547204	-2.520400
H	4.455863	-2.625517	-0.517374
H	3.289832	-1.121871	-2.059477
H	9.492859	0.267697	-1.202096
H	10.068047	0.038198	0.438284
H	2.190228	0.473488	3.098034
H	3.630764	-0.474475	2.747369
H	3.613021	1.253448	2.421252
H	10.493720	-1.943200	-1.875261
H	11.102350	-2.167593	-0.228300
H	11.706824	-0.844568	-1.216666

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	1.718359
Cl2	C32	1.718546
F3	C18	1.332827
F4	C18	1.334347
F5	C18	1.334143
F6	C34	1.324653
O7	C14	1.428835
O7	N11	1.369420
O8	C23	1.427081
O8	N13	1.392145
O9	C28	1.217655
O10	C30	1.221801
N11	C16	1.270069
N12	C20	1.430956
N12	H46	1.007803
N12	C30	1.345718
N13	C28	1.335454
N13	C33	1.437212
C14	C18	1.532049
C14	C17	1.517022
C14	C15	1.534564
C15	C16	1.494653
C15	H38	1.091530
C15	H37	1.090197
C16	C19	1.461056
C17	C22	1.390520
C17	C21	1.388744
C19	C24	1.392443
C19	C27	1.394374
C20	C23	1.525325
C20	C28	1.526982
C20	H39	1.093261
C21	H40	1.080694
C21	C32	1.384704
C22	H41	1.082307
C22	C31	1.383244
C23	H43	1.088228
C23	H42	1.092796
C24	H44	1.083479
C24	C26	1.391150
C25	C30	1.492492
C25	C29	1.394372
C25	C26	1.397800
C26	C35	1.500524
C27	H45	1.081581
C27	C29	1.379945
C29	H47	1.083065
C31	C34	1.383515
C32	C34	1.382443
C33	H48	1.089764
C33	H49	1.092099
C33	C36	1.519343
C35	H50	1.090118
C35	H51	1.090502
C35	H52	1.091309
C36	H53	1.090588
C36	H54	1.089766
C36	H55	1.090209

Solvation input


CPCM Dielectric	-0.05587797Eh
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	-2673.00632972	Eh
Nuclear Repulsion	4100.11909093	Eh
Electronic Energy	-6773.12542065	Eh
One Electron Energy	-11831.20995962	Eh
Two Electron Energy	5058.08453897	Eh
Potential Energy	-5337.90245719	Eh
Kinetic Energy	2664.89612746	Eh
Virial Ratio	2.00304335
Dispersion correction	-0.029349999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.56488	-108.17243	1.39245
y	-16.55508	14.49030	-2.06478
z	2.45514	-0.29175	2.16339
μ [Debye]			8.38504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00632972	Eh
Final Single Point Energy	-2673.03567972
CPCM Dielectric	-0.05587797	Eh
Nuclear Repulsion	4100.11909093	Eh
Dispersion correction	-0.029349999	Eh

Report data

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