Isocycloseram_CONF5_water

Title:	Isocycloseram_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348288
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_CONF5_water
Cl	-6.233235	-2.475364	-0.543168
Cl	-7.072603	2.558599	-2.105644
F	-3.577215	0.471341	2.761851
F	-2.023246	1.963787	2.782921
F	-4.041600	2.519332	2.289530
F	-7.635358	-0.266229	-1.784911
O	-2.375752	2.534324	0.133902
O	8.084329	-3.194651	-0.559591
O	6.797683	-1.948069	2.379061
O	5.459534	0.066404	-1.963910
N	-1.040630	2.468180	-0.180874
N	5.438160	-0.866913	0.083118
N	7.781820	-3.270534	0.797212
C	-2.835326	1.288144	0.662043
C	-1.650099	0.332391	0.486150
C	-0.603909	1.286913	0.011286
C	-4.112731	0.868792	-0.032330
C	-3.124207	1.562915	2.142958
C	0.788609	0.926745	-0.241991
C	6.779926	-1.368760	-0.004421
C	-4.901185	1.811751	-0.679511
C	-4.519211	-0.459309	0.017854
C	7.052080	-2.377450	-1.111779
C	1.703181	1.866499	-0.720939
C	3.455183	0.237335	-0.677450
C	3.032483	1.547100	-0.955081
C	1.221794	-0.369804	0.010598
C	7.113305	-2.195430	1.225928
C	2.548683	-0.702754	-0.200755
C	4.867773	-0.182559	-0.919271
C	-5.707333	-0.840018	-0.580162
C	-6.085758	1.419935	-1.278818
C	8.611467	-4.168345	1.561077
C	-6.493773	0.100135	-1.221388
C	3.959293	2.611557	-1.464688
C	10.059977	-3.723766	1.647492
H	-1.840127	-0.429684	-0.271776
H	-1.355063	-0.192899	1.395330
H	7.503217	-0.544942	-0.053028
H	-4.606666	2.849854	-0.734922
H	-3.916691	-1.212220	0.508819
H	6.159460	-2.975354	-1.323815
H	7.440804	-1.949072	-2.031035
H	1.374196	2.880016	-0.912523
H	0.539265	-1.125496	0.375492
H	4.938859	-0.984768	0.953411
H	2.869971	-1.717030	-0.002503
H	8.164490	-4.225307	2.552378
H	8.529546	-5.162179	1.120657
H	3.497157	3.592430	-1.366827
H	4.901789	2.633543	-0.918026
H	4.196651	2.465687	-2.518506
H	10.615134	-4.427852	2.266483
H	10.142780	-2.736810	2.102703
H	10.537097	-3.695832	0.668657

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	1.718225
Cl2	C32	1.718738
F3	C18	1.334083
F4	C18	1.335053
F5	C18	1.333352
F6	C34	1.324763
O7	N11	1.373321
O7	C14	1.429373
O8	N13	1.392187
O8	C23	1.427679
O9	C28	1.220869
O10	C30	1.226146
N11	C16	1.273987
N12	C20	1.435218
N12	H46	1.010248
N12	C30	1.341069
N13	C33	1.441481
N13	C28	1.336622
C14	C18	1.533643
C14	C15	1.532699
C14	C17	1.513200
C15	H38	1.090681
C15	H37	1.091476
C15	C16	1.493694
C16	C19	1.460471
C17	C22	1.389819
C17	C21	1.389127
C19	C24	1.396055
C19	C27	1.390140
C20	H39	1.097355
C20	C23	1.522421
C20	C28	1.519304
C21	H40	1.080495
C21	C32	1.384161
C22	H41	1.082105
C22	C31	1.383545
C23	H43	1.086115
C23	H42	1.095089
C24	H44	1.082660
C24	C26	1.387041
C25	C29	1.390233
C25	C26	1.404008
C25	C30	1.493385
C26	C35	1.500581
C27	C29	1.384254
C27	H45	1.081695
C29	H47	1.082260
C31	C34	1.383310
C32	C34	1.382623
C33	H49	1.090132
C33	C36	1.517662
C33	H48	1.088903
C35	H51	1.089780
C35	H52	1.090023
C35	H50	1.088696
C36	H54	1.090025
C36	H53	1.089535
C36	H55	1.089285

Solvation input


CPCM Dielectric	-0.05704605Eh
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	-2672.99739074	Eh
Nuclear Repulsion	4069.60124013	Eh
Electronic Energy	-6742.59863087	Eh
One Electron Energy	-11769.00021388	Eh
Two Electron Energy	5026.40158301	Eh
Potential Energy	-5337.87609096	Eh
Kinetic Energy	2664.87870023	Eh
Virial Ratio	2.00304655
Dispersion correction	-0.028793571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.12155	-107.39567	1.72588
y	-20.50696	17.80659	-2.70037
z	-0.44290	0.96447	0.52157
μ [Debye]			8.25309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99739074	Eh
Final Single Point Energy	-2673.02618431
CPCM Dielectric	-0.05704605	Eh
Nuclear Repulsion	4069.60124013	Eh
Dispersion correction	-0.028793571	Eh

Report data

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