Isocycloseram_CONF46_water

Title:	Isocycloseram_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348291
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_CONF46_water
Cl	-7.105327	-0.668344	-2.145321
Cl	-5.791461	-0.707029	3.028551
F	-4.264521	3.704964	-0.899853
F	-3.524140	3.521535	1.114810
F	-2.200086	4.125055	-0.472799
F	-7.353862	-1.322664	0.669943
O	-2.540634	1.798846	-1.829086
O	8.430518	-2.627408	-0.571614
O	5.956111	-3.291922	1.729089
O	5.786281	0.948219	-0.843044
N	-1.199562	1.558629	-2.007117
N	5.275263	-1.049868	0.061060
N	7.704508	-3.468936	0.267326
C	-2.866242	1.851341	-0.438865
C	-1.577889	1.433043	0.276691
C	-0.636502	1.366897	-0.880550
C	-4.068389	0.978898	-0.152496
C	-3.218837	3.318747	-0.168228
C	0.788305	1.067562	-0.771024
C	6.639715	-1.439110	0.276244
C	-4.329656	0.579355	1.152696
C	-4.927110	0.606250	-1.178152
C	7.494926	-1.624075	-0.968445
C	1.342312	0.834104	0.483454
C	3.487940	0.452790	-0.494110
C	2.688339	0.518778	0.648562
C	1.609253	1.011828	-1.898640
C	6.702145	-2.831535	0.878996
C	2.949468	0.721692	-1.751346
C	4.950414	0.153873	-0.427193
C	-6.033119	-0.177064	-0.895461
C	-5.441531	-0.196747	1.425606
C	8.397890	-4.658991	0.691229
C	-6.292726	-0.575353	0.403019
C	3.225806	0.280980	2.030266
C	9.596391	-4.373091	1.577633
H	-1.666583	0.453453	0.750038
H	-1.242836	2.127705	1.048215
H	7.131728	-0.755471	0.979611
H	-3.668553	0.850868	1.964940
H	-4.746806	0.905823	-2.200655
H	6.888937	-1.973776	-1.810576
H	8.067408	-0.747983	-1.259722
H	0.721608	0.897838	1.368534
H	1.207075	1.197774	-2.884999
H	4.545170	-1.656317	0.408178
H	3.584452	0.684626	-2.627186
H	7.663386	-5.266263	1.217955
H	8.689923	-5.217712	-0.198169
H	2.545963	0.685593	2.778244
H	3.340490	-0.783531	2.242351
H	4.198100	0.750243	2.179870
H	10.040623	-5.316057	1.894900
H	9.303244	-3.821667	2.471022
H	10.364469	-3.804812	1.054895

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	1.718469
Cl2	C32	1.718218
F3	C18	1.333377
F4	C18	1.334361
F5	C18	1.334447
F6	C34	1.325040
O7	N11	1.373999
O7	C14	1.428807
O8	C23	1.428105
O8	N13	1.392509
O9	C28	1.221139
O10	C30	1.225802
N11	C16	1.273951
N12	C20	1.435111
N12	C30	1.338996
N12	H46	1.010597
N13	C28	1.336096
N13	C33	1.441077
C14	C17	1.512720
C14	C18	1.533248
C14	C15	1.531942
C15	H38	1.090901
C15	C16	1.493249
C15	H37	1.091568
C16	C19	1.460025
C17	C22	1.388610
C17	C21	1.389756
C19	C27	1.395915
C19	C24	1.391094
C20	C23	1.521463
C20	H39	1.097344
C20	C28	1.518570
C21	H40	1.081904
C21	C32	1.383141
C22	H41	1.080632
C22	C31	1.384468
C23	H43	1.086331
C23	H42	1.094851
C24	H44	1.082914
C24	C26	1.392293
C25	C30	1.494209
C25	C29	1.393880
C25	C26	1.396215
C26	C35	1.501507
C27	H45	1.081308
C27	C29	1.379149
C29	H47	1.082439
C31	C34	1.382780
C32	C34	1.383315
C33	H49	1.090175
C33	C36	1.517846
C33	H48	1.088906
C35	H50	1.088747
C35	H52	1.089929
C35	H51	1.091474
C36	H55	1.089100
C36	H53	1.089580
C36	H54	1.090022

Solvation input


CPCM Dielectric	-0.05840672Eh
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	-2672.99663357	Eh
Nuclear Repulsion	4080.32311408	Eh
Electronic Energy	-6753.31974765	Eh
One Electron Energy	-11790.27832221	Eh
Two Electron Energy	5036.95857455	Eh
Potential Energy	-5337.88803747	Eh
Kinetic Energy	2664.89140390	Eh
Virial Ratio	2.00304149
Dispersion correction	-0.029276590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	106.25000	-104.26821	1.98179
y	-27.43749	25.75975	-1.67775
z	7.22637	-5.66967	1.55669
μ [Debye]			7.69523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99663357	Eh
Final Single Point Energy	-2673.02591016
CPCM Dielectric	-0.05840672	Eh
Nuclear Repulsion	4080.32311408	Eh
Dispersion correction	-0.029276590	Eh

Report data

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