Isocycloseram_CONF4_water

Title:	Isocycloseram_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348297
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_CONF4_water
Cl	-7.200281	-0.956358	-2.175521
Cl	-5.895473	-0.754397	2.996849
F	-4.092840	3.345647	-1.377987
F	-3.541161	3.338234	0.701937
F	-2.050551	3.697126	-0.813268
F	-7.466580	-1.460984	0.668141
O	-2.496685	1.255696	-1.971341
O	8.757307	-1.909702	-0.516499
O	7.079332	-0.202259	1.969378
O	5.070251	-1.883124	0.402482
N	-1.176009	0.894151	-2.073514
N	5.725708	0.017282	-0.617102
N	8.489771	-1.565958	0.805225
C	-2.860311	1.478096	-0.606229
C	-1.618233	1.072526	0.195819
C	-0.658413	0.795002	-0.913768
C	-4.111332	0.695127	-0.267537
C	-3.139983	2.982838	-0.518740
C	0.737430	0.406676	-0.727827
C	7.127582	-0.245320	-0.490768
C	-4.395803	0.387626	1.057805
C	-4.981162	0.294097	-1.273201
C	7.669501	-1.415124	-1.302968
C	1.195125	0.070355	0.543658
C	3.379714	-0.370197	-0.318859
C	2.506874	-0.332445	0.772757
C	1.624490	0.364217	-1.802431
C	7.526393	-0.649086	0.925229
C	2.935379	-0.012334	-1.589996
C	4.790146	-0.820976	-0.141181
C	-6.114005	-0.433579	-0.950980
C	-5.530415	-0.339905	1.369589
C	8.914364	-2.534778	1.785902
C	-6.387701	-0.753684	0.366168
C	2.935225	-0.687074	2.166198
C	8.116809	-3.824340	1.720991
H	-1.785548	0.170683	0.786975
H	-1.250211	1.836191	0.882449
H	7.652893	0.678871	-0.741992
H	-3.734092	0.689007	1.859007
H	-4.787088	0.523907	-2.311126
H	6.919123	-2.195081	-1.450250
H	8.072769	-1.120160	-2.268985
H	0.520903	0.115737	1.390362
H	1.300154	0.632153	-2.798363
H	5.442916	0.906031	-0.999673
H	3.616040	-0.042196	-2.431137
H	9.980054	-2.721749	1.651011
H	8.801992	-2.055541	2.757110
H	2.216185	-0.310777	2.891878
H	2.999490	-1.767224	2.300829
H	3.910080	-0.268775	2.417284
H	8.467836	-4.507891	2.493620
H	8.233317	-4.323921	0.759849
H	7.055763	-3.640850	1.889299

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	1.718370
Cl2	C32	1.718443
F3	C18	1.333369
F4	C18	1.333155
F5	C18	1.335596
F6	C34	1.324931
O7	C14	1.430111
O7	N11	1.373077
O8	N13	1.391650
O8	C23	1.430546
O9	C28	1.220559
O10	C30	1.225637
N11	C16	1.273871
N12	C20	1.431842
N12	H46	1.008071
N12	C30	1.343299
N13	C33	1.442435
N13	C28	1.335347
C14	C18	1.533010
C14	C15	1.533142
C14	C17	1.514202
C15	H38	1.090910
C15	C16	1.493137
C15	H37	1.091229
C16	C19	1.460736
C17	C22	1.388809
C17	C21	1.389968
C19	C24	1.392577
C19	C27	1.394077
C20	H39	1.092334
C20	C28	1.525492
C20	C23	1.523741
C21	C32	1.383421
C21	H40	1.081950
C22	H41	1.080632
C22	C31	1.384439
C23	H43	1.087574
C23	H42	1.092288
C24	H44	1.083302
C24	C26	1.391194
C25	C30	1.491338
C25	C26	1.398178
C25	C29	1.393301
C26	C35	1.500308
C27	H45	1.081140
C27	C29	1.380344
C29	H47	1.082455
C31	C34	1.382843
C32	C34	1.383115
C33	H48	1.090343
C33	H49	1.088825
C33	C36	1.517655
C35	H50	1.088682
C35	H52	1.090119
C35	H51	1.090403
C36	H53	1.089687
C36	H55	1.089869
C36	H54	1.089472

Solvation input


CPCM Dielectric	-0.06624592Eh
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	-2672.99697975	Eh
Nuclear Repulsion	4122.93718597	Eh
Electronic Energy	-6795.93416572	Eh
One Electron Energy	-11876.97981940	Eh
Two Electron Energy	5081.04565368	Eh
Potential Energy	-5337.88989962	Eh
Kinetic Energy	2664.89291987	Eh
Virial Ratio	2.00304105
Dispersion correction	-0.030298364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	102.94636	-100.90416	2.04220
y	-22.16552	22.78836	0.62284
z	8.28082	-8.76831	-0.48749
μ [Debye]			5.56658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99697975	Eh
Final Single Point Energy	-2673.02727811
CPCM Dielectric	-0.06624592	Eh
Nuclear Repulsion	4122.93718597	Eh
Dispersion correction	-0.030298364	Eh

Report data

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