Isocycloseram_CONF79_octanol

Title:	Isocycloseram_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348322
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_CONF79_octanol
Cl	-5.737937	-2.250748	1.659677
Cl	-6.722484	0.411873	-2.859688
F	-3.608866	2.412695	2.313872
F	-2.239943	3.771825	1.350351
F	-4.239732	3.539313	0.591884
F	-7.130759	-1.570560	-0.790522
O	-2.323855	2.414120	-0.996505
O	7.231655	-3.379581	-0.805439
O	6.720660	-2.258992	2.415851
O	6.009045	1.368410	-0.129749
N	-0.973217	2.298799	-1.183222
N	5.503480	-0.829686	0.005510
N	7.226917	-3.509825	0.575179
C	-2.729923	1.757411	0.206551
C	-1.453449	1.086341	0.731308
C	-0.455578	1.594216	-0.261542
C	-3.887008	0.826510	-0.084879
C	-3.210825	2.883901	1.129569
C	0.978443	1.307962	-0.232743
C	6.861723	-1.280088	0.162291
C	-4.659708	1.019465	-1.223006
C	-4.214527	-0.180941	0.814274
C	7.470348	-1.991049	-1.037242
C	1.837630	1.868306	-1.180565
C	3.712062	0.750709	-0.199007
C	3.201137	1.615741	-1.179917
C	1.504395	0.463128	0.737676
C	6.918314	-2.380198	1.219373
C	2.861422	0.183458	0.742537
C	5.178725	0.473563	-0.111511
C	-5.309072	-0.992545	0.570626
C	-5.750271	0.201632	-1.458727
C	7.263515	-4.860214	1.069182
C	-6.079190	-0.798047	-0.562001
C	4.062775	2.253130	-2.230760
C	6.045918	-5.678491	0.676523
H	-1.513234	-0.002960	0.697091
H	-1.190634	1.356833	1.755236
H	7.472373	-0.434340	0.473913
H	-4.424926	1.795892	-1.936857
H	-3.623791	-0.351563	1.704810
H	7.018753	-1.725805	-1.991580
H	8.547674	-1.804443	-1.078263
H	1.432509	2.521433	-1.943557
H	0.871165	0.014633	1.492040
H	4.774399	-1.523171	-0.085400
H	3.259081	-0.471103	1.508224
H	8.181558	-5.333263	0.715292
H	7.341104	-4.781748	2.152713
H	4.758335	1.543930	-2.680417
H	3.444588	2.661356	-3.029584
H	4.654001	3.073788	-1.822757
H	5.967510	-5.803032	-0.403095
H	5.126313	-5.219645	1.040537
H	6.123325	-6.672141	1.117777

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	1.718439
Cl2	C32	1.718165
F3	C18	1.335307
F4	C18	1.334079
F5	C18	1.333162
F6	C34	1.324687
O7	N11	1.368351
O7	C14	1.429511
O8	C23	1.427840
O8	N13	1.386756
O9	C28	1.218736
O10	C30	1.220867
N11	C16	1.270386
N12	C20	1.439537
N12	H46	1.010319
N12	C30	1.348191
N13	C28	1.336517
N13	C33	1.438377
C14	C15	1.534630
C14	C18	1.533691
C14	C17	1.513391
C15	H38	1.091177
C15	C16	1.496474
C15	H37	1.091477
C16	C19	1.462596
C17	C21	1.389111
C17	C22	1.389497
C19	C24	1.396622
C19	C27	1.389994
C20	H39	1.088711
C20	C23	1.521437
C20	C28	1.526718
C21	C32	1.383381
C21	H40	1.080530
C22	C31	1.384231
C22	H41	1.082190
C23	H42	1.088602
C23	H43	1.094137
C24	H44	1.082984
C24	C26	1.386701
C25	C29	1.389916
C25	C26	1.404104
C25	C30	1.495181
C26	C35	1.500985
C27	C29	1.385554
C27	H45	1.082217
C29	H47	1.082986
C31	C34	1.383385
C32	C34	1.382629
C33	H48	1.091703
C33	H49	1.089136
C33	C36	1.518651
C35	H52	1.090639
C35	H50	1.090394
C35	H51	1.089460
C36	H53	1.089602
C36	H54	1.090284
C36	H55	1.089971

Solvation input


CPCM Dielectric	-0.05255267Eh
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	-2673.00533544	Eh
Nuclear Repulsion	4093.89692049	Eh
Electronic Energy	-6766.90225593	Eh
One Electron Energy	-11817.51453176	Eh
Two Electron Energy	5050.61227583	Eh
Potential Energy	-5337.88507333	Eh
Kinetic Energy	2664.87973789	Eh
Virial Ratio	2.00304914
Dispersion correction	-0.028753242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	97.24353	-95.97032	1.27321
y	-25.21550	22.31080	-2.90471
z	-3.76366	3.28874	-0.47492
μ [Debye]			8.15118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00533544	Eh
Final Single Point Energy	-2673.03408868
CPCM Dielectric	-0.05255267	Eh
Nuclear Repulsion	4093.89692049	Eh
Dispersion correction	-0.028753242	Eh

Report data

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