Isocycloseram_CONF54_water

Title:	Isocycloseram_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348284
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_CONF54_water
Cl	-5.962258	-1.067189	2.836657
Cl	-7.153623	-0.490777	-2.331732
F	-3.494818	3.276027	1.386770
F	-2.147419	3.967947	-0.145225
F	-4.226880	3.653024	-0.601844
F	-7.485928	-1.399777	0.396685
O	-2.536102	1.793858	-1.692402
O	8.789352	-1.617768	-0.550283
O	6.251727	-2.739933	1.499901
O	5.013067	-1.702333	-1.178678
N	-1.217838	1.461008	-1.882605
N	5.630867	-0.113196	0.292539
N	8.036074	-2.602688	0.083795
C	-2.884010	1.726886	-0.307751
C	-1.622263	1.200177	0.385895
C	-0.682041	1.138979	-0.772513
C	-4.118860	0.869814	-0.127009
C	-3.193370	3.173617	0.090982
C	0.711046	0.707615	-0.689747
C	6.959353	-0.617512	0.477514
C	-4.961493	0.620041	-1.202922
C	-4.424636	0.358728	1.128556
C	7.905807	-0.506107	-0.712284
C	1.250709	0.357224	0.543341
C	3.342282	-0.180201	-0.480420
C	2.565920	-0.083858	0.676396
C	1.507957	0.612701	-1.832401
C	7.005532	-2.111698	0.771422
C	2.803430	0.155699	-1.722323
C	4.727314	-0.737767	-0.478572
C	-5.562468	-0.409134	1.300753
C	-6.095758	-0.151815	-1.020259
C	8.678804	-3.885070	0.198417
C	-6.397658	-0.663436	0.227952
C	3.078255	-0.457764	2.037169
C	9.935251	-3.860842	1.050362
H	-1.767374	0.207154	0.814156
H	-1.248588	1.838560	1.187651
H	7.378924	-0.106804	1.347624
H	-4.747178	1.007812	-2.188520
H	-3.778943	0.535763	1.978489
H	7.375910	-0.572732	-1.665045
H	8.513823	0.395303	-0.700117
H	0.639205	0.411694	1.435585
H	1.114265	0.876171	-2.804333
H	5.341872	0.668031	0.860272
H	3.411596	0.066794	-2.613246
H	7.935741	-4.556229	0.626037
H	8.895463	-4.251601	-0.806085
H	2.248714	-0.636493	2.719149
H	3.692378	-1.357366	2.018426
H	3.682570	0.341198	2.471250
H	9.721850	-3.510318	2.060322
H	10.708638	-3.226229	0.619385
H	10.338842	-4.870328	1.121888

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	1.718101
Cl2	C32	1.718702
F3	C18	1.334326
F4	C18	1.334454
F5	C18	1.333410
F6	C34	1.324764
O7	C14	1.429260
O7	N11	1.372875
O8	N13	1.392677
O8	C23	1.429226
O9	C28	1.222122
O10	C30	1.225639
N11	C16	1.274004
N12	C30	1.342054
N12	H46	1.008045
N12	C20	1.432978
N13	C33	1.439008
N13	C28	1.332636
C14	C18	1.532228
C14	C17	1.513967
C14	C15	1.533158
C15	H38	1.090861
C15	C16	1.493209
C15	H37	1.091128
C16	C19	1.460690
C17	C21	1.389246
C17	C22	1.389659
C19	C24	1.390869
C19	C27	1.396329
C20	H39	1.092682
C20	C23	1.524403
C20	C28	1.523518
C21	C32	1.384083
C21	H40	1.080602
C22	H41	1.081964
C22	C31	1.383447
C23	H42	1.092238
C23	H43	1.087369
C24	H44	1.083053
C24	C26	1.393570
C25	C30	1.493050
C25	C29	1.394817
C25	C26	1.396511
C26	C35	1.501331
C27	H45	1.081232
C27	C29	1.378121
C29	H47	1.082365
C31	C34	1.383154
C32	C34	1.382364
C33	H48	1.088786
C33	H49	1.091013
C33	C36	1.518241
C35	H50	1.088659
C35	H52	1.091771
C35	H51	1.089395
C36	H53	1.090150
C36	H55	1.089525
C36	H54	1.089313

Solvation input


CPCM Dielectric	-0.07001709Eh
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	-2672.99676588	Eh
Nuclear Repulsion	4104.87634383	Eh
Electronic Energy	-6777.87310971	Eh
One Electron Energy	-11840.80798849	Eh
Two Electron Energy	5062.93487878	Eh
Potential Energy	-5337.88782436	Eh
Kinetic Energy	2664.89105848	Eh
Virial Ratio	2.00304167
Dispersion correction	-0.029805305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	108.83842	-105.91297	2.92545
y	-22.26339	24.02201	1.75863
z	6.51874	-4.36666	2.15208
μ [Debye]			10.25655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99676588	Eh
Final Single Point Energy	-2673.02657119
CPCM Dielectric	-0.07001709	Eh
Nuclear Repulsion	4104.87634383	Eh
Dispersion correction	-0.029805305	Eh

Report data

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