Isocycloseram_CONF21_octanol

Title:	Isocycloseram_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348352
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_CONF21_octanol
Cl	-7.179080	-0.943214	-1.988561
Cl	-5.822169	-0.517412	3.157775
F	-3.547906	3.492895	0.680604
F	-2.145447	3.839070	-0.916939
F	-4.196721	3.381774	-1.367204
F	-7.420626	-1.320091	0.874204
O	-2.507684	1.330325	-1.933173
O	8.862216	-1.410486	-0.304905
O	6.478174	-2.106275	2.092741
O	5.140298	-1.827118	-0.694512
N	-1.197524	0.948046	-2.038032
N	5.671515	0.100243	0.342939
N	8.259118	-2.192762	0.671290
C	-2.853210	1.601315	-0.572423
C	-1.582393	1.274209	0.222923
C	-0.654051	0.908915	-0.890591
C	-4.076261	0.796656	-0.183193
C	-3.189334	3.097415	-0.541921
C	0.741338	0.507983	-0.721254
C	7.040159	-0.249344	0.580452
C	-4.346314	0.543757	1.156025
C	-4.951937	0.344883	-1.162602
C	7.919452	-0.395030	-0.657803
C	1.295306	0.445142	0.552568
C	3.392005	-0.262279	-0.351122
C	2.619957	0.067528	0.764759
C	1.529157	0.167322	-1.822539
C	7.186769	-1.626007	1.226048
C	2.835200	-0.228140	-1.629213
C	4.803019	-0.743102	-0.241357
C	-6.079904	-0.369688	-0.798966
C	-5.474981	-0.174710	1.509883
C	8.647569	-3.578678	0.679908
C	-6.342148	-0.630665	0.533740
C	3.149394	0.012460	2.169069
C	8.128879	-4.338227	-0.528573
H	-1.720536	0.429103	0.898706
H	-1.200179	2.101112	0.823596
H	7.451137	0.495162	1.266357
H	-3.682283	0.886949	1.938453
H	-4.767528	0.529090	-2.211434
H	7.343235	-0.696955	-1.535240
H	8.484236	0.504471	-0.895192
H	0.689710	0.686252	1.417905
H	1.120414	0.199887	-2.823443
H	5.345902	0.993182	0.677591
H	3.437861	-0.504796	-2.485037
H	9.735337	-3.636756	0.746510
H	8.252490	-4.000989	1.603093
H	3.813230	-0.835816	2.332745
H	3.707276	0.915716	2.425070
H	2.330244	-0.067623	2.882343
H	8.515549	-3.927367	-1.461028
H	7.039580	-4.317611	-0.567647
H	8.445347	-5.379942	-0.470227

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	1.718213
Cl2	C32	1.718584
F3	C18	1.333996
F4	C18	1.334313
F5	C18	1.332959
F6	C34	1.324515
O7	C14	1.429848
O7	N11	1.368814
O8	N13	1.388755
O8	C23	1.429857
O9	C28	1.218163
O10	C30	1.222374
N11	C16	1.270242
N12	C30	1.344216
N12	H46	1.007649
N12	C20	1.432414
N13	C33	1.439351
N13	C28	1.333754
C14	C18	1.533696
C14	C15	1.534454
C14	C17	1.514870
C15	H38	1.091176
C15	C16	1.495049
C15	H37	1.090858
C16	C19	1.461688
C17	C21	1.389385
C17	C22	1.389298
C19	C24	1.390486
C19	C27	1.396258
C20	H39	1.092546
C20	C23	1.525666
C20	C28	1.527576
C21	H40	1.082087
C21	C32	1.383943
C22	H41	1.080735
C22	C31	1.383890
C23	H42	1.092282
C23	H43	1.088318
C24	H44	1.083369
C24	C26	1.393671
C25	C30	1.494724
C25	C29	1.394530
C25	C26	1.396432
C26	C35	1.501806
C27	H45	1.081638
C27	C29	1.378228
C29	H47	1.082670
C31	C34	1.383107
C32	C34	1.383014
C33	H49	1.089360
C33	H48	1.091352
C33	C36	1.518677
C35	H52	1.089119
C35	H51	1.092081
C35	H50	1.089514
C36	H55	1.090287
C36	H54	1.090195
C36	H53	1.089859

Solvation input


CPCM Dielectric	-0.05494130Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2673.00499537	Eh
Nuclear Repulsion	4122.78398793	Eh
Electronic Energy	-6795.78898330	Eh
One Electron Energy	-11876.49314936	Eh
Two Electron Energy	5080.70416606	Eh
Potential Energy	-5337.90505860	Eh
Kinetic Energy	2664.90006324	Eh
Virial Ratio	2.00304136
Dispersion correction	-0.030420320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	103.81993	-101.44477	2.37516
y	-21.40050	23.40563	2.00512
z	3.45468	-2.26449	1.19019
μ [Debye]			8.46020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00499537	Eh
Final Single Point Energy	-2673.03541569
CPCM Dielectric	-0.0549413	Eh
Nuclear Repulsion	4122.78398793	Eh
Dispersion correction	-0.030420320	Eh

Report data

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