Isocycloseram_CONF19_water

Title:	Isocycloseram_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348307
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_CONF19_water
Cl	-7.119685	-1.326404	-1.889517
Cl	-5.878133	-0.759253	3.269805
F	-3.653205	3.308086	0.818759
F	-2.356345	3.690639	-0.858274
F	-4.406541	3.136946	-1.188155
F	-7.396075	-1.666029	0.973945
O	-2.559646	1.169355	-1.793629
O	8.377898	-2.300642	1.381087
O	7.420880	-0.457723	-1.378381
O	5.425733	0.011259	0.932384
N	-1.247788	0.773135	-1.871331
N	5.171546	-1.919831	-0.198858
N	8.557205	-1.344136	0.387489
C	-2.936122	1.431702	-0.439850
C	-1.664046	1.168623	0.375286
C	-0.722998	0.763213	-0.710578
C	-4.126365	0.574053	-0.059737
C	-3.343071	2.909970	-0.416218
C	0.668052	0.372183	-0.492659
C	6.535393	-2.335035	-0.056064
C	-4.408793	0.330504	1.278496
C	-4.963774	0.069849	-1.047367
C	6.994252	-2.669123	1.359157
C	1.515979	0.095429	-1.565173
C	3.311773	-0.390670	-0.062116
C	2.835692	-0.292693	-1.376971
C	1.164771	0.280169	0.804692
C	7.527750	-1.247336	-0.452014
C	2.482906	-0.085052	1.010569
C	4.728827	-0.737643	0.257008
C	-6.066466	-0.686748	-0.691856
C	-5.513097	-0.428634	1.623633
C	9.590204	-0.371879	0.644205
C	-6.341715	-0.936424	0.640131
C	3.699193	-0.566468	-2.574783
C	9.227475	0.593897	1.757141
H	-1.790865	0.365901	1.102003
H	-1.290810	2.035103	0.923787
H	6.684004	-3.186127	-0.723946
H	-3.773556	0.713131	2.066274
H	-4.768315	0.247649	-2.095208
H	6.439748	-2.107208	2.113181
H	6.935376	-3.730271	1.590369
H	1.145862	0.193559	-2.577842
H	0.537147	0.495603	1.658982
H	4.560925	-2.496402	-0.756454
H	2.864639	-0.146615	2.021449
H	10.517138	-0.901554	0.865728
H	9.749628	0.157488	-0.293910
H	3.810900	-1.636854	-2.756151
H	3.253539	-0.134979	-3.469262
H	4.700249	-0.149521	-2.468007
H	10.032942	1.315713	1.889219
H	9.082837	0.080390	2.706956
H	8.316923	1.143952	1.519264

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	1.718378
Cl2	C32	1.718267
F3	C18	1.334109
F4	C18	1.333599
F5	C18	1.333557
F6	C34	1.324927
O7	C14	1.429433
O7	N11	1.372589
O8	N13	1.390788
O8	C23	1.432039
O9	C28	1.221911
O10	C30	1.225832
N11	C16	1.273912
N12	C30	1.342156
N12	C20	1.432782
N12	H46	1.008070
N13	C28	1.331883
N13	C33	1.441622
C14	C18	1.533441
C14	C15	1.533569
C14	C17	1.515495
C15	H38	1.091305
C15	C16	1.492993
C15	H37	1.090212
C16	C19	1.461305
C17	C22	1.389564
C17	C21	1.389226
C19	C24	1.394941
C19	C27	1.392234
C20	C28	1.524676
C20	H39	1.092021
C20	C23	1.524801
C21	C32	1.383798
C21	H40	1.081907
C22	H41	1.080642
C22	C31	1.383747
C23	H42	1.091685
C23	H43	1.087640
C24	H44	1.082642
C24	C26	1.388417
C25	C29	1.389632
C25	C26	1.401819
C25	C30	1.493410
C26	C35	1.501779
C27	C29	1.383203
C27	H45	1.081728
C29	H47	1.082307
C31	C34	1.382856
C32	C34	1.382655
C33	C36	1.517538
C33	H49	1.088901
C33	H48	1.090337
C35	H52	1.089660
C35	H51	1.088523
C35	H50	1.091375
C36	H54	1.089384
C36	H53	1.089605
C36	H55	1.090069

Solvation input


CPCM Dielectric	-0.06771238Eh
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	-2672.99624131	Eh
Nuclear Repulsion	4117.59711053	Eh
Electronic Energy	-6790.59335184	Eh
One Electron Energy	-11866.23763159	Eh
Two Electron Energy	5075.64427975	Eh
Potential Energy	-5337.88216789	Eh
Kinetic Energy	2664.88592658	Eh
Virial Ratio	2.00304340
Dispersion correction	-0.030371728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	106.65843	-105.54222	1.11621
y	-12.20286	9.69222	-2.51063
z	1.30794	0.37915	1.68710
μ [Debye]			8.19528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99624131	Eh
Final Single Point Energy	-2673.02661304
CPCM Dielectric	-0.06771238	Eh
Nuclear Repulsion	4117.59711053	Eh
Dispersion correction	-0.030371728	Eh

Report data

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