Isocycloseram_CONF50_water

Title:	Isocycloseram_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348287
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_CONF50_water
Cl	-6.919840	-1.016391	-2.134770
Cl	-5.667701	-0.799181	3.048817
F	-3.617060	3.448968	1.034009
F	-2.311898	4.101233	-0.549284
F	-4.342362	3.553412	-0.991665
F	-7.166808	-1.579371	0.696401
O	-2.500486	1.723964	-1.861050
O	8.541745	-2.466920	-0.291243
O	6.082725	-2.873345	2.092549
O	5.840800	1.051111	-0.902288
N	-1.152194	1.517327	-2.022504
N	5.377577	-0.846412	0.214973
N	7.918109	-3.129173	0.757062
C	-2.842552	1.792095	-0.475589
C	-1.539403	1.467321	0.262899
C	-0.590349	1.383169	-0.887012
C	-3.994962	0.858450	-0.174114
C	-3.284641	3.241735	-0.241815
C	0.841968	1.125865	-0.761349
C	6.753141	-1.188933	0.436577
C	-4.250115	0.490802	1.141790
C	-4.820145	0.404524	-1.194701
C	7.563036	-1.553919	-0.798808
C	1.397716	0.949433	0.501393
C	3.555673	0.573897	-0.455464
C	2.749508	0.665481	0.681875
C	1.669257	1.050726	-1.883464
C	6.848062	-2.489270	1.219995
C	3.014069	0.793000	-1.721969
C	5.022780	0.294956	-0.389864
C	-5.886835	-0.425487	-0.894713
C	-5.324066	-0.330848	1.431740
C	8.396588	-4.457137	1.042196
C	-6.141846	-0.788895	0.414593
C	3.278497	0.493812	2.076980
C	8.046842	-5.461007	-0.040393
H	-1.588346	0.512170	0.788357
H	-1.237518	2.216365	0.996172
H	7.258657	-0.403968	1.012075
H	-3.614782	0.825308	1.951180
H	-4.642530	0.675991	-2.225512
H	6.932051	-2.045778	-1.546309
H	8.099391	-0.724304	-1.251205
H	0.773865	1.034365	1.382623
H	1.267857	1.195671	-2.876947
H	4.668461	-1.427516	0.639387
H	3.651480	0.738579	-2.595025
H	9.475107	-4.409351	1.199458
H	7.952024	-4.742037	1.994545
H	4.251570	0.965167	2.211368
H	2.594666	0.937601	2.798755
H	3.384475	-0.559415	2.344076
H	8.427505	-6.442288	0.241058
H	8.492333	-5.195312	-0.998318
H	6.967671	-5.541016	-0.169176

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	1.718723
Cl2	C32	1.718243
F3	C18	1.334607
F4	C18	1.333980
F5	C18	1.333488
F6	C34	1.324694
O7	N11	1.373557
O7	C14	1.428689
O8	C23	1.431455
O8	N13	1.387964
O9	C28	1.222540
O10	C30	1.226175
N11	C16	1.273974
N12	H46	1.010275
N12	C20	1.434784
N12	C30	1.339563
N13	C28	1.329956
N13	C33	1.440046
C14	C18	1.533476
C14	C15	1.532658
C14	C17	1.513482
C15	H38	1.090821
C15	C16	1.493345
C15	H37	1.091245
C16	C19	1.460660
C17	C22	1.388731
C17	C21	1.389918
C19	C27	1.396136
C19	C24	1.390864
C20	H39	1.096775
C20	C28	1.521062
C20	C23	1.521618
C21	H40	1.081968
C21	C32	1.382950
C22	H41	1.080654
C22	C31	1.384463
C23	H42	1.094909
C23	H43	1.086555
C24	H44	1.083037
C24	C26	1.393034
C25	C30	1.494829
C25	C29	1.394767
C25	C26	1.397079
C26	C35	1.501871
C27	H45	1.081268
C27	C29	1.378776
C29	H47	1.082350
C31	C34	1.382526
C32	C34	1.383170
C33	H49	1.088932
C33	H48	1.090971
C33	C36	1.517259
C35	H51	1.088822
C35	H50	1.089544
C35	H52	1.091723
C36	H53	1.089510
C36	H54	1.089347
C36	H55	1.089769

Solvation input


CPCM Dielectric	-0.05843635Eh
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	-2672.99620523	Eh
Nuclear Repulsion	4087.35410273	Eh
Electronic Energy	-6760.35030796	Eh
One Electron Energy	-11804.27521737	Eh
Two Electron Energy	5043.92490941	Eh
Potential Energy	-5337.87192756	Eh
Kinetic Energy	2664.87572233	Eh
Virial Ratio	2.00304723
Dispersion correction	-0.029316436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	101.99045	-100.14367	1.84678
y	-27.55378	25.81609	-1.73769
z	4.03982	-2.56821	1.47162
μ [Debye]			7.45220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99620523	Eh
Final Single Point Energy	-2673.02552167
CPCM Dielectric	-0.05843635	Eh
Nuclear Repulsion	4087.35410273	Eh
Dispersion correction	-0.029316436	Eh

Report data

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