Isocycloseram_CONF104_water

Title:	Isocycloseram_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348314
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_CONF104_water
Cl	-6.105803	-0.016945	3.461692
Cl	-7.242329	-1.158332	-1.625270
F	-3.493886	3.520128	0.829141
F	-2.148607	3.732564	-0.837707
F	-4.240883	3.380318	-1.186055
F	-7.619227	-1.110023	1.242872
O	-2.654456	1.223832	-1.742334
O	8.778469	-1.249736	0.610210
O	6.540520	-3.017748	-1.324487
O	5.538166	-0.096767	-1.115755
N	-1.339911	0.849646	-1.870061
N	5.182569	-1.358634	0.713267
N	8.362831	-1.869268	-0.568837
C	-2.959938	1.554504	-0.387282
C	-1.688461	1.203230	0.395103
C	-0.775519	0.835165	-0.728042
C	-4.209207	0.819596	0.050167
C	-3.215966	3.065663	-0.394843
C	0.629270	0.461897	-0.582994
C	6.536886	-1.811411	0.819054
C	-5.050337	0.246070	-0.894655
C	-4.528131	0.742616	1.401120
C	7.580323	-0.777536	1.226556
C	1.289640	0.689596	0.619326
C	3.322369	-0.184905	-0.285990
C	2.636376	0.375459	0.793805
C	1.333798	-0.098564	-1.649846
C	7.108569	-2.323373	-0.496575
C	2.668994	-0.402653	-1.498916
C	4.776441	-0.524696	-0.256006
C	-5.682491	0.092520	1.800055
C	-6.195808	-0.413267	-0.483580
C	9.424857	-2.312888	-1.433212
C	-6.516486	-0.483966	0.858777
C	3.292235	0.680942	2.109195
C	10.273341	-3.420072	-0.834472
H	-1.833665	0.353248	1.063530
H	-1.298392	2.020226	1.002834
H	6.541467	-2.651331	1.518454
H	-4.825034	0.290601	-1.950159
H	-3.883671	1.171980	2.156906
H	7.328187	0.222232	0.864117
H	7.759640	-0.737905	2.298244
H	0.760993	1.141731	1.449706
H	0.843563	-0.294119	-2.593406
H	4.515019	-1.707737	1.382746
H	3.211216	-0.830715	-2.332067
H	8.944244	-2.649360	-2.350612
H	10.035370	-1.448569	-1.696824
H	3.397656	-0.212271	2.727403
H	4.285313	1.111117	1.983477
H	2.693644	1.392287	2.675492
H	10.789715	-3.095269	0.067893
H	11.029591	-3.724058	-1.557366
H	9.667988	-4.293567	-0.592583

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	1.718201
Cl2	C32	1.718658
F3	C18	1.334884
F4	C18	1.334219
F5	C18	1.332471
F6	C34	1.324958
O7	C14	1.427876
O7	N11	1.372719
O8	C23	1.427729
O8	N13	1.395251
O9	C28	1.220768
O10	C30	1.225772
N11	C16	1.273953
N12	C30	1.341597
N12	C20	1.431912
N12	H46	1.007818
N13	C28	1.335892
N13	C33	1.439389
C14	C15	1.533680
C14	C17	1.513976
C14	C18	1.532713
C15	H38	1.090401
C15	C16	1.493449
C15	H37	1.091031
C16	C19	1.460753
C17	C22	1.390220
C17	C21	1.388928
C19	C27	1.395940
C19	C24	1.390507
C20	C28	1.523091
C20	H39	1.092999
C20	C23	1.524374
C21	C32	1.384129
C21	H40	1.080201
C22	H41	1.082079
C22	C31	1.383590
C23	H42	1.092918
C23	H43	1.087309
C24	C26	1.393852
C24	H44	1.083247
C25	C26	1.396621
C25	C30	1.493547
C25	C29	1.394813
C26	C35	1.501240
C27	H45	1.081146
C27	C29	1.377679
C29	H47	1.082304
C31	C34	1.383433
C32	C34	1.381939
C33	H49	1.090534
C33	H48	1.088956
C33	C36	1.517983
C35	H51	1.089523
C35	H52	1.088584
C35	H50	1.091386
C36	H55	1.089934
C36	H54	1.089448
C36	H53	1.089221

Solvation input


CPCM Dielectric	-0.07381469Eh
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	-2672.99640687	Eh
Nuclear Repulsion	4094.85626834	Eh
Electronic Energy	-6767.85267521	Eh
One Electron Energy	-11820.50147635	Eh
Two Electron Energy	5052.64880114	Eh
Potential Energy	-5337.89742703	Eh
Kinetic Energy	2664.90102016	Eh
Virial Ratio	2.00303778
Dispersion correction	-0.029584460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.95287	-108.13403	1.81884
y	-20.75840	20.52429	-0.23412
z	3.32243	1.25627	4.57870
μ [Debye]			12.53687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99640687	Eh
Final Single Point Energy	-2673.02599133
CPCM Dielectric	-0.07381469	Eh
Nuclear Repulsion	4094.85626834	Eh
Dispersion correction	-0.029584460	Eh

Report data

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