Isocycloseram_CONF78_octanol

Title:	Isocycloseram_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348323
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_CONF78_octanol
Cl	-5.669895	-2.411501	1.455143
Cl	-6.699186	0.543807	-2.867864
F	-3.534210	2.218928	2.460387
F	-2.179654	3.635861	1.567828
F	-4.200630	3.477734	0.848429
F	-7.063444	-1.596401	-0.951688
O	-2.324653	2.470440	-0.869804
O	7.288906	-3.320693	-0.828635
O	6.763438	-2.230374	2.399292
O	6.008816	1.387994	-0.239255
N	-0.974736	2.370766	-1.083596
N	5.532010	-0.808194	-0.010157
N	7.294443	-3.461441	0.551968
C	-2.714250	1.721555	0.283933
C	-1.434985	0.998999	0.725191
C	-0.449207	1.587314	-0.232672
C	-3.876555	0.816087	-0.061846
C	-3.163761	2.774468	1.305009
C	0.982501	1.291843	-0.242338
C	6.897802	-1.233729	0.152172
C	-4.653449	1.077154	-1.183219
C	-4.187640	-0.258047	0.763044
C	7.524943	-1.928460	-1.046635
C	1.819341	1.831871	-1.220846
C	3.718298	0.743298	-0.251962
C	3.183343	1.582445	-1.242803
C	1.529497	0.461689	0.729060
C	6.965405	-2.340266	1.202676
C	2.887573	0.188286	0.714245
C	5.189559	0.484976	-0.175998
C	-5.265211	-1.071090	0.459099
C	-5.726952	0.255781	-1.480589
C	7.319185	-4.816514	1.034901
C	-6.034919	-0.814470	-0.661257
C	4.019747	2.194408	-2.328464
C	6.067635	-5.603406	0.688261
H	-1.501417	-0.081860	0.588930
H	-1.155859	1.170928	1.765845
H	7.492751	-0.380071	0.473156
H	-4.433190	1.905833	-1.840745
H	-3.594222	-0.483777	1.639342
H	7.083645	-1.658071	-2.004075
H	8.601830	-1.736736	-1.071815
H	1.397756	2.465237	-1.991526
H	0.912437	0.023552	1.502532
H	4.811946	-1.513273	-0.077107
H	3.299948	-0.449657	1.486130
H	8.210753	-5.305805	0.638889
H	7.445146	-4.750010	2.114856
H	4.698972	1.471978	-2.781594
H	3.382772	2.588928	-3.118986
H	4.625463	3.019670	-1.954223
H	6.141174	-6.603838	1.114737
H	5.938524	-5.712757	-0.388231
H	5.175781	-5.128630	1.097896

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	1.718306
Cl2	C32	1.718351
F3	C18	1.334450
F4	C18	1.333993
F5	C18	1.333471
F6	C34	1.324247
O7	N11	1.370371
O7	C14	1.429589
O8	C23	1.428828
O8	N13	1.387770
O9	C28	1.218506
O10	C30	1.220912
N11	C16	1.270452
N12	C20	1.439729
N12	H46	1.010005
N12	C30	1.347985
N13	C28	1.337430
N13	C33	1.438770
C14	C18	1.534041
C14	C17	1.513403
C14	C15	1.534052
C15	H37	1.091438
C15	C16	1.495117
C15	H38	1.091069
C16	C19	1.461911
C17	C21	1.388956
C17	C22	1.389598
C19	C24	1.396212
C19	C27	1.389955
C20	H39	1.088911
C20	C23	1.520886
C20	C28	1.527270
C21	H40	1.080538
C21	C32	1.384013
C22	H41	1.082126
C22	C31	1.383684
C23	H42	1.088368
C23	H43	1.094110
C24	H44	1.082975
C24	C26	1.386794
C25	C29	1.389856
C25	C26	1.404318
C25	C30	1.495697
C26	C35	1.500910
C27	C29	1.385402
C27	H45	1.082121
C29	H47	1.082973
C31	C34	1.383294
C32	C34	1.382601
C33	C36	1.518465
C33	H49	1.089308
C33	H48	1.091387
C35	H52	1.089957
C35	H50	1.090219
C35	H51	1.089178
C36	H55	1.090237
C36	H53	1.090025
C36	H54	1.089707

Solvation input


CPCM Dielectric	-0.05244730Eh
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	-2673.00554430	Eh
Nuclear Repulsion	4095.48195265	Eh
Electronic Energy	-6768.48749695	Eh
One Electron Energy	-11820.65331355	Eh
Two Electron Energy	5052.16581660	Eh
Potential Energy	-5337.88869057	Eh
Kinetic Energy	2664.88314627	Eh
Virial Ratio	2.00304794
Dispersion correction	-0.028785115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	96.84832	-95.56745	1.28087
y	-24.65334	21.66040	-2.99294
z	-4.29718	3.79785	-0.49934
μ [Debye]			8.37162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.0055443	Eh
Final Single Point Energy	-2673.03432941
CPCM Dielectric	-0.0524473	Eh
Nuclear Repulsion	4095.48195265	Eh
Dispersion correction	-0.028785115	Eh

Report data

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