Isocycloseram_CONF19_octanol

Title:	Isocycloseram_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348353
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_octanol
Cl	-7.104384	-1.368671	-1.884645
Cl	-5.897521	-0.736143	3.277016
F	-3.632923	3.316282	0.818463
F	-2.349026	3.678353	-0.873591
F	-4.407934	3.142838	-1.181043
F	-7.394137	-1.680469	0.981216
O	-2.568026	1.158383	-1.791444
O	8.355683	-2.288486	1.390822
O	7.443370	-0.461827	-1.395023
O	5.421651	0.010237	0.930332
N	-1.256557	0.770281	-1.867240
N	5.174664	-1.903172	-0.229816
N	8.534394	-1.316192	0.415671
C	-2.943632	1.428376	-0.438921
C	-1.672291	1.162264	0.377692
C	-0.730159	0.761864	-0.711286
C	-4.135927	0.574093	-0.057075
C	-3.339362	2.909793	-0.418819
C	0.663569	0.376286	-0.496890
C	6.533834	-2.326241	-0.072721
C	-4.425415	0.342762	1.281926
C	-4.963880	0.053275	-1.044187
C	6.975066	-2.660454	1.349214
C	1.505562	0.092270	-1.572065
C	3.310786	-0.379831	-0.074960
C	2.827231	-0.292150	-1.388129
C	1.168344	0.297493	0.797997
C	7.532617	-1.236957	-0.458861
C	2.487756	-0.064194	0.999240
C	4.728532	-0.727007	0.244514
C	-6.063608	-0.707427	-0.687336
C	-5.526148	-0.420558	1.628999
C	9.596639	-0.376568	0.659430
C	-6.344711	-0.945355	0.645744
C	3.685216	-0.570559	-2.589365
C	9.284094	0.580431	1.796200
H	-1.801260	0.355042	1.099479
H	-1.301452	2.026442	0.931624
H	6.687346	-3.177643	-0.739753
H	-3.798476	0.738613	2.069892
H	-4.762240	0.220929	-2.092707
H	6.407069	-2.100624	2.095247
H	6.917214	-3.722270	1.580678
H	1.126277	0.181555	-2.582624
H	0.546428	0.520909	1.654725
H	4.555941	-2.491715	-0.764381
H	2.876377	-0.113424	2.008417
H	10.516965	-0.931316	0.850161
H	9.742808	0.165178	-0.274378
H	3.783812	-1.641329	-2.778477
H	3.243105	-0.130042	-3.481706
H	4.691986	-0.166726	-2.484716
H	10.108082	1.283173	1.920888
H	9.150228	0.055815	2.741955
H	8.379870	1.153112	1.588618

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	1.718723
Cl2	C32	1.718567
F3	C18	1.335020
F4	C18	1.333517
F5	C18	1.333095
F6	C34	1.324473
O7	C14	1.429439
O7	N11	1.369788
O8	N13	1.388601
O8	C23	1.430453
O9	C28	1.218684
O10	C30	1.222411
N11	C16	1.270195
N12	C30	1.344391
N12	C20	1.432135
N12	H46	1.007453
N13	C28	1.332157
N13	C33	1.438984
C14	C18	1.533494
C14	C15	1.534269
C14	C17	1.515643
C15	H38	1.091405
C15	C16	1.494592
C15	H37	1.090512
C16	C19	1.461887
C17	C22	1.389657
C17	C21	1.389331
C19	C24	1.394854
C19	C27	1.392027
C20	C28	1.527485
C20	H39	1.092421
C20	C23	1.525871
C21	C32	1.383738
C21	H40	1.081962
C22	H41	1.080815
C22	C31	1.383984
C23	H42	1.092060
C23	H43	1.088290
C24	H44	1.083078
C24	C26	1.388676
C25	C29	1.389572
C25	C26	1.402115
C25	C30	1.494188
C26	C35	1.502204
C27	C29	1.382810
C27	H45	1.081978
C29	H47	1.082538
C31	C34	1.383015
C32	C34	1.382840
C33	C36	1.518479
C33	H49	1.089427
C33	H48	1.091386
C35	H52	1.089779
C35	H51	1.088940
C35	H50	1.091803
C36	H54	1.089768
C36	H53	1.090115
C36	H55	1.090264

Solvation input


CPCM Dielectric	-0.05462977Eh
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	-2673.00515045	Eh
Nuclear Repulsion	4116.10765797	Eh
Electronic Energy	-6789.11280842	Eh
One Electron Energy	-11863.17256512	Eh
Two Electron Energy	5074.05975670	Eh
Potential Energy	-5337.90049051	Eh
Kinetic Energy	2664.89534006	Eh
Virial Ratio	2.00304320
Dispersion correction	-0.030270791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	106.70895	-105.62000	1.08894
y	-12.19493	9.86403	-2.33090
z	1.31919	0.25128	1.57047
μ [Debye]			7.66142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00515045	Eh
Final Single Point Energy	-2673.03542124
CPCM Dielectric	-0.05462977	Eh
Nuclear Repulsion	4116.10765797	Eh
Dispersion correction	-0.030270791	Eh

Report data

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