Isocycloseram_CONF70_water

Title:	Isocycloseram_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348278
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_CONF70_water
Cl	-5.943112	-2.306345	1.487820
Cl	-6.619177	0.362181	-3.084463
F	-3.848528	2.359299	2.322589
F	-2.435732	3.729880	1.446099
F	-4.389344	3.502452	0.581268
F	-7.140329	-1.650870	-1.065110
O	-2.376187	2.392291	-0.901780
O	8.583001	-2.142984	-0.612660
O	6.879074	-1.196815	2.235968
O	4.848395	-1.989460	0.084086
N	-1.056021	2.089227	-1.125087
N	5.765585	0.050132	-0.176406
N	8.240261	-2.237847	0.732582
C	-2.862770	1.724104	0.263732
C	-1.633769	1.018411	0.849384
C	-0.615528	1.337077	-0.195992
C	-4.002782	0.796273	-0.106636
C	-3.389284	2.842288	1.167124
C	0.756089	0.831755	-0.190677
C	7.119623	-0.407805	-0.084236
C	-4.694120	0.988421	-1.295000
C	-4.387153	-0.215856	0.764839
C	7.612567	-1.289065	-1.225707
C	1.636783	1.117011	-1.234384
C	3.359468	-0.165919	-0.180207
C	2.939322	0.635640	-1.250650
C	1.191276	0.027039	0.858899
C	7.362544	-1.311059	1.121167
C	2.479082	-0.476582	0.850091
C	4.717213	-0.783786	-0.096514
C	-5.448118	-1.040150	0.436994
C	-5.751638	0.156324	-1.615478
C	8.524468	-3.508211	1.352995
C	-6.129471	-0.854549	-0.751730
C	3.824662	0.963498	-2.418298
C	7.642955	-4.629830	0.834818
H	-1.774337	-0.057734	0.946173
H	-1.325125	1.385682	1.829993
H	7.751945	0.475910	0.023311
H	-4.418066	1.772497	-1.985016
H	-3.865302	-0.384755	1.697655
H	6.805958	-1.880624	-1.663908
H	8.116642	-0.733046	-2.012694
H	1.300172	1.718729	-2.069021
H	0.534368	-0.219697	1.682187
H	5.607951	1.038105	-0.289024
H	2.805442	-1.108553	1.665731
H	9.580642	-3.737177	1.207977
H	8.380867	-3.363566	2.422729
H	4.415098	0.107331	-2.743253
H	3.226653	1.292801	-3.265843
H	4.519718	1.771565	-2.184932
H	7.886634	-5.554017	1.358239
H	7.792808	-4.802517	-0.230232
H	6.588554	-4.412480	1.005376

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	1.718285
Cl2	C32	1.718406
F3	C18	1.333898
F4	C18	1.332257
F5	C18	1.333853
F6	C34	1.324450
O7	C14	1.428865
O7	N11	1.372790
O8	N13	1.391455
O8	C23	1.430645
O9	C28	1.220482
O10	C30	1.226163
N11	C16	1.273963
N12	H46	1.006788
N12	C20	1.432348
N12	C30	1.341971
N13	C28	1.334287
N13	C33	1.442051
C14	C18	1.530905
C14	C15	1.533439
C14	C17	1.515807
C15	H38	1.091670
C15	C16	1.493711
C15	H37	1.089594
C16	C19	1.461750
C17	C21	1.388192
C17	C22	1.389825
C19	C27	1.392324
C19	C24	1.395105
C20	H39	1.091948
C20	C23	1.523998
C20	C28	1.525737
C21	H40	1.080325
C21	C32	1.383270
C22	C31	1.382964
C22	H41	1.082128
C23	H42	1.092053
C23	H43	1.087473
C24	H44	1.082585
C24	C26	1.388737
C25	C29	1.390361
C25	C30	1.494067
C25	C26	1.401737
C26	C35	1.501572
C27	C29	1.382807
C27	H45	1.081762
C29	H47	1.082205
C31	C34	1.382662
C32	C34	1.382274
C33	C36	1.517762
C33	H49	1.088979
C33	H48	1.090394
C35	H50	1.089602
C35	H51	1.088296
C35	H52	1.091116
C36	H55	1.089997
C36	H53	1.089711
C36	H54	1.089315

Solvation input


CPCM Dielectric	-0.06874264Eh
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	-2672.99575350	Eh
Nuclear Repulsion	4120.87207019	Eh
Electronic Energy	-6793.86782369	Eh
One Electron Energy	-11872.73258668	Eh
Two Electron Energy	5078.86476299	Eh
Potential Energy	-5337.89504490	Eh
Kinetic Energy	2664.89929140	Eh
Virial Ratio	2.00303819
Dispersion correction	-0.030169633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	103.01504	-100.62292	2.39212
y	-20.23685	20.90736	0.67050
z	-2.96421	2.21256	-0.75165
μ [Debye]			6.59732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.9957535	Eh
Final Single Point Energy	-2673.02592314
CPCM Dielectric	-0.06874264	Eh
Nuclear Repulsion	4120.87207019	Eh
Dispersion correction	-0.030169633	Eh

Report data

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