Isocycloseram_CONF48_water

Title:	Isocycloseram_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348289
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_CONF48_water
Cl	-5.888842	-1.015849	2.774822
Cl	-7.006366	-0.458547	-2.412755
F	-2.075185	4.039532	-0.138414
F	-4.140945	3.702521	-0.637244
F	-3.443691	3.324789	1.363087
F	-7.376125	-1.360364	0.312858
O	-2.416178	1.862942	-1.706900
O	8.391095	-2.820170	-0.569756
O	6.237328	-2.514846	2.107336
O	5.911372	1.402590	-0.354077
N	-1.058494	1.708662	-1.854994
N	5.473408	-0.801658	-0.080251
N	7.854567	-3.209011	0.653986
C	-2.782840	1.788650	-0.328122
C	-1.519888	1.284432	0.376772
C	-0.528296	1.411613	-0.735069
C	-4.010127	0.920265	-0.166787
C	-3.116146	3.231332	0.072598
C	0.909762	1.189923	-0.604856
C	6.825539	-1.237316	0.089284
C	-4.836381	0.664879	-1.254371
C	-4.330068	0.408856	1.085082
C	7.453400	-1.898630	-1.129065
C	1.423238	0.665195	0.577450
C	3.635968	0.706314	-0.324813
C	2.781909	0.404801	0.738641
C	1.784432	1.501911	-1.647102
C	6.909918	-2.378363	1.096775
C	3.136356	1.273995	-1.494967
C	5.112746	0.481774	-0.243871
C	-5.467881	-0.362495	1.242295
C	-5.969357	-0.111961	-1.086539
C	8.110733	-4.573200	1.042980
C	-6.287192	-0.621681	0.158418
C	3.277138	-0.163200	2.037336
C	7.406752	-5.581270	0.153961
H	-1.611528	0.241457	0.686810
H	-1.236396	1.855535	1.261102
H	7.434071	-0.404159	0.450432
H	-4.610771	1.053590	-2.237048
H	-3.696873	0.590360	1.943456
H	6.694539	-2.431937	-1.711498
H	8.001756	-1.217632	-1.775967
H	0.758498	0.443830	1.403730
H	1.413729	1.930081	-2.568190
H	4.748036	-1.504929	-0.062653
H	3.812182	1.523339	-2.302973
H	9.188785	-4.737285	1.048551
H	7.774395	-4.662613	2.074788
H	2.523017	-0.046296	2.813832
H	3.495420	-1.229041	1.957930
H	4.185445	0.330971	2.381371
H	6.326553	-5.436768	0.175178
H	7.619633	-6.589315	0.508724
H	7.745537	-5.515272	-0.879364

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	1.718348
Cl2	C32	1.718825
F3	C18	1.334658
F4	C18	1.332707
F5	C18	1.334684
F6	C34	1.324870
O7	N11	1.374424
O7	C14	1.428632
O8	C23	1.428753
O8	N13	1.391619
O9	C28	1.221572
O10	C30	1.223867
N11	C16	1.274198
N12	H46	1.010477
N12	C20	1.430664
N12	C30	1.343148
N13	C33	1.441509
N13	C28	1.333567
C14	C18	1.533949
C14	C15	1.531718
C14	C17	1.512070
C15	H38	1.090214
C15	C16	1.495199
C15	H37	1.091933
C16	C19	1.460860
C17	C21	1.389517
C17	C22	1.389632
C19	C27	1.395944
C19	C24	1.391706
C20	H39	1.093110
C20	C23	1.521815
C20	C28	1.524515
C21	H40	1.080579
C21	C32	1.383937
C22	H41	1.081982
C22	C31	1.383588
C23	H42	1.095224
C23	H43	1.087628
C24	H44	1.083338
C24	C26	1.392758
C25	C30	1.495942
C25	C29	1.393246
C25	C26	1.396876
C26	C35	1.501494
C27	H45	1.081274
C27	C29	1.379416
C29	H47	1.082491
C31	C34	1.383198
C32	C34	1.382299
C33	H48	1.090482
C33	H49	1.088920
C33	C36	1.517283
C35	H50	1.088720
C35	H52	1.089764
C35	H51	1.090857
C36	H54	1.089647
C36	H53	1.090028
C36	H55	1.089446

Solvation input


CPCM Dielectric	-0.06382413Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2672.99531468	Eh
Nuclear Repulsion	4092.01165373	Eh
Electronic Energy	-6765.00696842	Eh
One Electron Energy	-11813.63021679	Eh
Two Electron Energy	5048.62324837	Eh
Potential Energy	-5337.87134171	Eh
Kinetic Energy	2664.87602703	Eh
Virial Ratio	2.00304678
Dispersion correction	-0.029662487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	99.81232	-98.30875	1.50356
y	-31.87347	29.06813	-2.80533
z	3.41517	-3.00055	0.41461
μ [Debye]			8.15854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99531468	Eh
Final Single Point Energy	-2673.02497717
CPCM Dielectric	-0.06382413	Eh
Nuclear Repulsion	4092.01165373	Eh
Dispersion correction	-0.029662487	Eh

Report data

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