Isocycloseram_CONF13_water

Title:	Isocycloseram_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348311
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_CONF13_water
Cl	-5.882294	0.960997	3.554358
Cl	-6.913091	-1.881315	-0.844173
F	-3.691660	3.656964	-0.302785
F	-2.294320	3.387317	-1.917043
F	-4.322082	2.691006	-2.118733
F	-7.260472	-0.962940	1.881559
O	-2.518520	0.679613	-1.837699
O	8.861091	-1.626498	-0.415672
O	6.304455	-3.868690	0.155373
O	5.591827	0.970080	0.958938
N	-1.184944	0.358733	-1.791329
N	5.379723	-1.174843	0.320237
N	8.285869	-2.888784	-0.419136
C	-2.899152	1.450472	-0.695013
C	-1.627083	1.535542	0.157401
C	-0.660325	0.815200	-0.724052
C	-4.082148	0.801996	-0.005627
C	-3.307115	2.814544	-1.262758
C	0.751346	0.606751	-0.410786
C	6.760748	-1.488745	0.554946
C	-4.864413	-0.124661	-0.682722
C	-4.396910	1.151441	1.302589
C	7.771582	-0.709171	-0.273400
C	1.266100	1.085118	0.790692
C	3.435915	0.232931	0.255141
C	2.602252	0.921016	1.144263
C	1.598578	-0.070004	-1.287353
C	7.055608	-2.906577	0.086675
C	2.922485	-0.257143	-0.946273
C	4.888189	0.051709	0.551987
C	-5.474279	0.556758	1.934880
C	-5.937775	-0.716943	-0.039614
C	9.002504	-3.906729	-1.143939
C	-6.240883	-0.381204	1.266704
C	3.070821	1.465026	2.462394
C	9.035470	-3.654515	-2.639689
H	-1.733049	1.020895	1.113422
H	-1.300041	2.552017	0.380715
H	7.000660	-1.420678	1.623184
H	-4.644248	-0.410159	-1.701337
H	-3.800855	1.868953	1.850910
H	7.357006	-0.453794	-1.254048
H	8.165560	0.180398	0.209374
H	0.616677	1.601553	1.486884
H	1.231284	-0.451073	-2.230073
H	4.755442	-1.927301	0.065135
H	3.570210	-0.776433	-1.640780
H	10.012019	-3.979910	-0.736669
H	8.503360	-4.847981	-0.919352
H	3.698251	0.756687	3.002673
H	3.647640	2.381210	2.335507
H	2.218083	1.702129	3.096457
H	9.571331	-4.466157	-3.130633
H	9.548227	-2.724604	-2.882598
H	8.028504	-3.614264	-3.054609

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	1.718311
Cl2	C32	1.718813
F3	C18	1.333827
F4	C18	1.334883
F5	C18	1.333459
F6	C34	1.325151
O7	N11	1.372421
O7	C14	1.429977
O8	N13	1.387176
O8	C23	1.431349
O9	C28	1.222543
O10	C30	1.226426
N11	C16	1.273840
N12	C30	1.341545
N12	H46	1.010444
N12	C20	1.435567
N13	C28	1.330302
N13	C33	1.440527
C14	C15	1.533625
C14	C18	1.532795
C14	C17	1.515009
C15	C16	1.493477
C15	H38	1.090893
C15	H37	1.090902
C16	C19	1.460959
C17	C21	1.388917
C17	C22	1.390186
C19	C27	1.394335
C19	C24	1.391889
C20	H39	1.096961
C20	C28	1.521995
C20	C23	1.521735
C21	C32	1.384374
C21	H40	1.080536
C22	H41	1.082017
C22	C31	1.383533
C23	H42	1.094880
C23	H43	1.086104
C24	H44	1.083115
C24	C26	1.391849
C25	C29	1.395413
C25	C26	1.399640
C25	C30	1.493338
C26	C35	1.500991
C27	H45	1.081129
C27	C29	1.379886
C29	H47	1.082382
C31	C34	1.383443
C32	C34	1.382412
C33	H48	1.091029
C33	C36	1.517223
C33	H49	1.088825
C35	H52	1.088768
C35	H50	1.089639
C35	H51	1.090052
C36	H54	1.089339
C36	H53	1.089466
C36	H55	1.089844

Solvation input


CPCM Dielectric	-0.05617637Eh
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	-2672.99679998	Eh
Nuclear Repulsion	4076.04503216	Eh
Electronic Energy	-6749.04183214	Eh
One Electron Energy	-11781.88613753	Eh
Two Electron Energy	5032.84430539	Eh
Potential Energy	-5337.86230214	Eh
Kinetic Energy	2664.86550216	Eh
Virial Ratio	2.00305130
Dispersion correction	-0.028882026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	105.41451	-103.37952	2.03498
y	-19.14822	19.19074	0.04252
z	-3.77499	4.33031	0.55532
μ [Debye]			5.36274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99679998	Eh
Final Single Point Energy	-2673.02568201
CPCM Dielectric	-0.05617637	Eh
Nuclear Repulsion	4076.04503216	Eh
Dispersion correction	-0.028882026	Eh

Report data

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