Isocycloseram_CONF79_water

Title:	Isocycloseram_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348275
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_CONF79_water
Cl	-5.731545	-2.269655	1.639789
Cl	-6.794311	0.472819	-2.810892
F	-3.585883	2.386263	2.308318
F	-2.211811	3.741238	1.347823
F	-4.218850	3.533319	0.602020
F	-7.168017	-1.542627	-0.769434
O	-2.325985	2.402052	-1.011773
O	7.250211	-3.378384	-0.809528
O	6.754144	-2.246924	2.409537
O	6.004352	1.376011	-0.082394
N	-0.970800	2.297277	-1.199302
N	5.512815	-0.829023	0.004754
N	7.269282	-3.501697	0.573364
C	-2.727125	1.740673	0.190504
C	-1.452001	1.058481	0.700869
C	-0.453521	1.582967	-0.279865
C	-3.894764	0.821593	-0.093777
C	-3.191591	2.863344	1.126202
C	0.979960	1.299073	-0.244132
C	6.873989	-1.276928	0.150724
C	-4.690980	1.039731	-1.211105
C	-4.209550	-0.198029	0.796040
C	7.477232	-1.988391	-1.050927
C	1.847155	1.858792	-1.184899
C	3.713299	0.743718	-0.184916
C	3.210760	1.606985	-1.171268
C	1.497863	0.453410	0.730452
C	6.946222	-2.372733	1.208967
C	2.854826	0.174166	0.747971
C	5.179168	0.471205	-0.087341
C	-5.315145	-0.997388	0.562761
C	-5.791809	0.232983	-1.436271
C	7.268079	-4.853943	1.069523
C	-6.107232	-0.779814	-0.549919
C	4.080868	2.242205	-2.216261
C	6.017560	-5.631004	0.700601
H	-1.511317	-0.029646	0.642473
H	-1.189091	1.305315	1.730478
H	7.487463	-0.431459	0.455824
H	-4.467392	1.826477	-1.917031
H	-3.600853	-0.385879	1.670730
H	7.018676	-1.733632	-2.003732
H	8.552091	-1.794233	-1.098174
H	1.452016	2.510578	-1.953703
H	0.857572	0.004213	1.478027
H	4.784959	-1.524788	-0.080470
H	3.244120	-0.482316	1.515607
H	8.162881	-5.356748	0.700511
H	7.369894	-4.778239	2.150778
H	4.797953	1.539178	-2.639511
H	3.470746	2.624610	-3.032900
H	4.646862	3.081338	-1.811161
H	5.916168	-5.753939	-0.376901
H	5.121070	-5.141497	1.080628
H	6.072361	-6.625318	1.142495

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	1.718151
Cl2	C32	1.718172
F3	C18	1.334343
F4	C18	1.334085
F5	C18	1.333752
F6	C34	1.324891
O7	N11	1.372105
O7	C14	1.429617
O8	C23	1.428948
O8	N13	1.388510
O9	C28	1.222330
O10	C30	1.224593
N11	C16	1.274041
N12	C30	1.345509
N12	H46	1.010508
N12	C20	1.440389
N13	C28	1.335260
N13	C33	1.440397
C14	C15	1.533558
C14	C18	1.533509
C14	C17	1.512913
C15	H38	1.090937
C15	C16	1.494619
C15	H37	1.091306
C16	C19	1.461759
C17	C21	1.389232
C17	C22	1.389422
C19	C24	1.396551
C19	C27	1.390390
C20	H39	1.088234
C20	C23	1.521199
C20	C28	1.525085
C21	C32	1.383245
C21	H40	1.080413
C22	C31	1.384101
C22	H41	1.082073
C23	H42	1.087664
C23	H43	1.093276
C24	H44	1.082598
C24	C26	1.386727
C25	C29	1.389836
C25	C30	1.494174
C25	C26	1.403804
C26	C35	1.500867
C27	C29	1.385508
C27	H45	1.081951
C29	H47	1.082489
C31	C34	1.383039
C32	C34	1.382342
C33	C36	1.517803
C33	H49	1.088673
C33	H48	1.090712
C35	H52	1.090229
C35	H50	1.089770
C35	H51	1.088752
C36	H54	1.089831
C36	H55	1.089465
C36	H53	1.089222

Solvation input


CPCM Dielectric	-0.06524487Eh
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	-2672.99574085	Eh
Nuclear Repulsion	4094.16236545	Eh
Electronic Energy	-6767.15810631	Eh
One Electron Energy	-11817.97523097	Eh
Two Electron Energy	5050.81712467	Eh
Potential Energy	-5337.86527563	Eh
Kinetic Energy	2664.86953478	Eh
Virial Ratio	2.00304938
Dispersion correction	-0.028787855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	97.28125	-96.01174	1.26951
y	-25.24478	22.07728	-3.16751
z	-3.87964	3.33696	-0.54268
μ [Debye]			8.78273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99574085	Eh
Final Single Point Energy	-2673.02452871
CPCM Dielectric	-0.06524487	Eh
Nuclear Repulsion	4094.16236545	Eh
Dispersion correction	-0.028787855	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License