Isocycloseram_CONF17_water

Title:	Isocycloseram_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348309
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_CONF17_water
Cl	-5.808479	0.918902	3.607477
Cl	-6.873775	-1.849348	-0.829336
F	-4.408427	2.821471	-2.024386
F	-3.715365	3.741194	-0.207031
F	-2.380675	3.530356	-1.881345
F	-7.189187	-0.988923	1.919554
O	-2.556898	0.824404	-1.863223
O	8.803057	-1.767944	-0.469815
O	6.209435	-3.915246	0.277373
O	5.591893	0.967108	0.824424
N	-1.228259	0.481521	-1.836286
N	5.330930	-1.183259	0.226481
N	8.201329	-3.014040	-0.380867
C	-2.920411	1.556084	-0.689795
C	-1.629461	1.636829	0.134288
C	-0.685673	0.911630	-0.767020
C	-4.075444	0.867966	0.010852
C	-3.362143	2.929932	-1.205075
C	0.726028	0.679034	-0.471776
C	6.704297	-1.515491	0.477792
C	-4.854118	-0.059003	-0.669918
C	-4.370080	1.182757	1.332636
C	7.731062	-0.822592	-0.406067
C	1.266953	1.160969	0.716682
C	3.413052	0.263314	0.159232
C	2.605096	0.976709	1.052149
C	1.548099	-0.022568	-1.352742
C	6.972724	-2.971859	0.126660
C	2.873337	-0.230319	-1.029005
C	4.865561	0.057611	0.438458
C	-5.425569	0.557064	1.971932
C	-5.904540	-0.683581	-0.019318
C	8.936530	-4.110774	-0.955510
C	-6.189570	-0.379312	1.298686
C	3.102799	1.528960	2.355952
C	9.056122	-4.019001	-2.464863
H	-1.716392	1.128960	1.095627
H	-1.290409	2.652685	0.343664
H	6.949556	-1.371536	1.537382
H	-4.649915	-0.317747	-1.698946
H	-3.776277	1.898661	1.885433
H	7.322928	-0.638389	-1.405353
H	8.139481	0.096131	0.005004
H	0.638024	1.696722	1.417106
H	1.159907	-0.408153	-2.285190
H	4.690613	-1.927777	-0.011497
H	3.500614	-0.770858	-1.726028
H	9.921836	-4.152453	-0.488135
H	8.409167	-5.016905	-0.662026
H	2.264048	1.781864	3.002284
H	3.732080	0.820048	2.893004
H	3.686576	2.437839	2.209535
H	9.593074	-3.123518	-2.775452
H	8.074799	-4.017680	-2.938673
H	9.609029	-4.881560	-2.835173

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	1.718300
Cl2	C32	1.718883
F3	C18	1.333321
F4	C18	1.333793
F5	C18	1.334590
F6	C34	1.325269
O7	N11	1.372434
O7	C14	1.429836
O8	N13	1.386630
O8	C23	1.430709
O9	C28	1.222826
O10	C30	1.226260
N11	C16	1.273861
N12	C30	1.342111
N12	H46	1.010419
N12	C20	1.435156
N13	C28	1.329975
N13	C33	1.439986
C14	C15	1.533683
C14	C18	1.532351
C14	C17	1.516085
C15	C16	1.492985
C15	H38	1.091219
C15	H37	1.090716
C16	C19	1.460880
C17	C21	1.388903
C17	C22	1.390330
C19	C27	1.394327
C19	C24	1.391867
C20	H39	1.097090
C20	C28	1.521957
C20	C23	1.521697
C21	C32	1.384473
C21	H40	1.080530
C22	H41	1.081991
C22	C31	1.383564
C23	H42	1.095024
C23	H43	1.086203
C24	H44	1.083133
C24	C26	1.391803
C25	C29	1.395304
C25	C26	1.399652
C25	C30	1.493340
C26	C35	1.500864
C27	H45	1.081124
C27	C29	1.379935
C29	H47	1.082358
C31	C34	1.383386
C32	C34	1.382373
C33	H48	1.091332
C33	C36	1.516862
C33	H49	1.088723
C35	H50	1.088673
C35	H51	1.089484
C35	H52	1.090089
C36	H53	1.089345
C36	H55	1.089424
C36	H54	1.089721

Solvation input


CPCM Dielectric	-0.05656383Eh
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	-2672.99712287	Eh
Nuclear Repulsion	4074.21495768	Eh
Electronic Energy	-6747.21208056	Eh
One Electron Energy	-11778.21677623	Eh
Two Electron Energy	5031.00469568	Eh
Potential Energy	-5337.86135913	Eh
Kinetic Energy	2664.86423625	Eh
Virial Ratio	2.00305190
Dispersion correction	-0.028810947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	105.35726	-103.27989	2.07737
y	-20.61811	20.59214	-0.02597
z	-4.16632	4.68206	0.51574
μ [Debye]			5.44095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99712287	Eh
Final Single Point Energy	-2673.02593382
CPCM Dielectric	-0.05656383	Eh
Nuclear Repulsion	4074.21495768	Eh
Dispersion correction	-0.028810947	Eh

Report data

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