Isocycloseram_CONF65_water

Title:	Isocycloseram_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348281
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_CONF65_water
Cl	-6.264252	-0.153250	3.255009
Cl	-7.459396	-0.875676	-1.895753
F	-3.388938	3.225882	0.627494
F	-1.883497	3.290573	-0.916030
F	-3.956698	3.077022	-1.444551
F	-7.871661	-0.923799	0.971591
O	-2.538557	0.784660	-1.803340
O	8.685416	-2.218225	0.647877
O	7.192983	-0.283987	-1.789990
O	5.539348	-0.116688	0.809476
N	-1.218169	0.411274	-1.858900
N	5.257854	-1.987309	-0.415654
N	8.652673	-1.192872	-0.292443
C	-2.890514	1.192088	-0.481086
C	-1.689859	0.786073	0.379420
C	-0.713330	0.417373	-0.689100
C	-4.216932	0.583284	-0.090697
C	-3.033256	2.716420	-0.552876
C	0.685177	0.061653	-0.467711
C	6.652503	-2.304194	-0.496856
C	-5.108950	0.170590	-1.072100
C	-4.565374	0.488265	1.250885
C	7.339819	-2.681868	0.809779
C	1.203377	0.046107	0.823932
C	3.353274	-0.588557	-0.005367
C	2.535371	-0.266520	1.081613
C	1.518488	-0.259950	-1.538575
C	7.497199	-1.121118	-0.955459
C	2.836051	-0.588733	-1.300445
C	4.806500	-0.868737	0.177130
C	-5.801062	-0.022994	1.605713
C	-6.339137	-0.346072	-0.706036
C	9.617433	-0.140383	-0.086306
C	-6.687976	-0.437798	0.628609
C	3.028084	-0.257881	2.498635
C	9.297653	0.727015	1.117218
H	-1.905862	-0.077967	1.011127
H	-1.322332	1.574812	1.036598
H	6.758480	-3.102368	-1.234748
H	-4.862935	0.236340	-2.122200
H	-3.883218	0.799376	2.031059
H	6.873971	-2.201539	1.672280
H	7.382527	-3.755377	0.978707
H	0.563309	0.283024	1.665185
H	1.145479	-0.251351	-2.553097
H	4.614865	-2.565454	-0.933771
H	3.476699	-0.824082	-2.140570
H	10.605430	-0.592325	0.003066
H	9.627280	0.450780	-1.000727
H	2.189101	-0.295883	3.191529
H	3.676367	-1.105985	2.717160
H	3.591778	0.649263	2.719003
H	9.287917	0.148891	2.040532
H	8.330430	1.216712	1.004418
H	10.057012	1.502028	1.218395

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	1.718048
Cl2	C32	1.717815
F3	C18	1.333917
F4	C18	1.335469
F5	C18	1.333365
F6	C34	1.324743
O7	C14	1.427665
O7	N11	1.373291
O8	N13	1.391626
O8	C23	1.432413
O9	C28	1.220564
O10	C30	1.225767
N11	C16	1.274100
N12	C20	1.432500
N12	H46	1.008034
N12	C30	1.343993
N13	C28	1.334114
N13	C33	1.442563
C14	C15	1.531957
C14	C17	1.510772
C14	C18	1.532683
C15	H38	1.090444
C15	C16	1.493748
C15	H37	1.091914
C16	C19	1.459922
C17	C22	1.389346
C17	C21	1.388944
C19	C24	1.391803
C19	C27	1.394484
C20	C28	1.524302
C20	H39	1.092153
C20	C23	1.523921
C21	H40	1.080535
C21	C32	1.383583
C22	H41	1.082034
C22	C31	1.383551
C23	H43	1.087558
C23	H42	1.091622
C24	H44	1.083293
C24	C26	1.392244
C25	C29	1.394542
C25	C26	1.397927
C25	C30	1.491198
C26	C35	1.500264
C27	H45	1.080955
C27	C29	1.378686
C29	H47	1.082418
C31	C34	1.383261
C32	C34	1.382527
C33	H48	1.090127
C33	H49	1.088915
C33	C36	1.517600
C35	H50	1.088779
C35	H52	1.090515
C35	H51	1.089635
C36	H54	1.089976
C36	H53	1.089418
C36	H55	1.089728

Solvation input


CPCM Dielectric	-0.06745186Eh
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	-2672.99658483	Eh
Nuclear Repulsion	4116.22256658	Eh
Electronic Energy	-6789.21915141	Eh
One Electron Energy	-11863.62152871	Eh
Two Electron Energy	5074.40237730	Eh
Potential Energy	-5337.91081859	Eh
Kinetic Energy	2664.91423376	Eh
Virial Ratio	2.00303287
Dispersion correction	-0.030077009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	106.58444	-105.45628	1.12816
y	-14.53055	11.88853	-2.64201
z	9.47887	-7.38234	2.09653
μ [Debye]			9.03981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99658483	Eh
Final Single Point Energy	-2673.02666184
CPCM Dielectric	-0.06745186	Eh
Nuclear Repulsion	4116.22256658	Eh
Dispersion correction	-0.030077009	Eh

Report data

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