Isocycloseram_CONF12_water

Title:	Isocycloseram_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348312
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_CONF12_water
Cl	-7.532640	-1.320718	-1.145676
Cl	-6.170554	0.986604	3.468474
F	-3.343863	3.368855	-0.169723
F	-1.904501	2.908511	-1.702986
F	-4.001647	2.598353	-2.068874
F	-7.843392	-0.472175	1.598388
O	-2.617129	0.275340	-1.753639
O	8.984610	-0.866510	0.555220
O	7.271390	-1.152832	-2.418006
O	4.870656	-1.860195	1.866756
N	-1.335857	-0.211768	-1.680423
N	5.486828	-1.115508	-0.164613
N	8.821382	-0.669578	-0.811533
C	-2.924670	1.073779	-0.607741
C	-1.708571	0.914259	0.312014
C	-0.800773	0.126521	-0.574748
C	-4.245144	0.636475	-0.011156
C	-3.046822	2.505742	-1.142234
C	0.565652	-0.261596	-0.234440
C	6.850289	-1.544628	-0.034280
C	-4.551520	0.970947	1.302466
C	-5.164232	-0.064966	-0.781501
C	7.655383	-0.888886	1.078920
C	1.117564	0.147187	0.976517
C	3.181142	-0.940900	0.453127
C	2.417255	-0.184945	1.347667
C	1.339773	-1.024756	-1.107918
C	7.647734	-1.122515	-1.256410
C	2.635183	-1.350011	-0.763422
C	4.576616	-1.348682	0.791946
C	-6.376535	-0.439806	-0.228488
C	-5.767879	0.594874	1.844586
C	10.034639	-0.431845	-1.550624
C	-6.679900	-0.109120	1.079113
C	2.946177	0.300399	2.665214
C	10.968706	-1.627569	-1.578535
H	-1.943451	0.347868	1.215151
H	-1.262427	1.855074	0.636619
H	6.909708	-2.637287	0.040694
H	-3.848281	1.512842	1.920969
H	-4.951570	-0.337375	-1.805351
H	7.300650	0.129463	1.268249
H	7.687041	-1.451380	2.007535
H	0.532828	0.750769	1.659826
H	0.938985	-1.360913	-2.054052
H	5.195818	-0.702664	-1.039492
H	3.223024	-1.947443	-1.448488
H	9.726595	-0.159446	-2.558870
H	10.527140	0.442146	-1.123572
H	3.955192	0.703125	2.581110
H	2.308154	1.088162	3.061950
H	2.975081	-0.499616	3.404963
H	11.842353	-1.385911	-2.183036
H	10.482225	-2.497123	-2.020594
H	11.319052	-1.895203	-0.582478

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	1.718668
Cl2	C32	1.718317
F3	C18	1.333782
F4	C18	1.334752
F5	C18	1.333765
F6	C34	1.324828
O7	N11	1.372695
O7	C14	1.430094
O8	C23	1.428848
O8	N13	1.390482
O9	C28	1.221417
O10	C30	1.226100
N11	C16	1.274077
N12	H46	1.010218
N12	C20	1.435325
N12	C30	1.340843
N13	C33	1.440404
N13	C28	1.334360
C14	C15	1.533066
C14	C18	1.533337
C14	C17	1.513539
C15	H37	1.091615
C15	H38	1.090663
C15	C16	1.493645
C16	C19	1.460672
C17	C21	1.389727
C17	C22	1.389307
C19	C24	1.392166
C19	C27	1.394504
C20	H39	1.096839
C20	C28	1.519111
C20	C23	1.522297
C21	H40	1.082008
C21	C32	1.383783
C22	C31	1.384199
C22	H41	1.080602
C23	H42	1.094859
C23	H43	1.086153
C24	H44	1.083115
C24	C26	1.391855
C25	C26	1.398282
C25	C29	1.394788
C25	C30	1.492793
C26	C35	1.500416
C27	H45	1.081112
C27	C29	1.379331
C29	H47	1.082496
C31	C34	1.382463
C32	C34	1.383235
C33	H48	1.088877
C33	H49	1.090317
C33	C36	1.517569
C35	H51	1.088597
C35	H50	1.089666
C35	H52	1.089995
C36	H54	1.090048
C36	H53	1.089532
C36	H55	1.089266

Solvation input


CPCM Dielectric	-0.05675919Eh
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	-2672.99763316	Eh
Nuclear Repulsion	4064.87960716	Eh
Electronic Energy	-6737.87724032	Eh
One Electron Energy	-11759.61587702	Eh
Two Electron Energy	5021.73863670	Eh
Potential Energy	-5337.88304664	Eh
Kinetic Energy	2664.88541347	Eh
Virial Ratio	2.00304412
Dispersion correction	-0.028860095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	112.38546	-109.92040	2.46506
y	-15.05824	16.24582	1.18758
z	1.82191	-0.47916	1.34275
μ [Debye]			7.74720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99763316	Eh
Final Single Point Energy	-2673.02649326
CPCM Dielectric	-0.05675919	Eh
Nuclear Repulsion	4064.87960716	Eh
Dispersion correction	-0.028860095	Eh

Report data

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