Isocycloseram_CONF27_octanol

Title:	Isocycloseram_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348346
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_CONF27_octanol
Cl	-6.009136	0.872488	3.505083
Cl	-6.960954	-1.713168	-1.067629
F	-4.330138	2.914622	-2.055769
F	-3.741077	3.791620	-0.179389
F	-2.307773	3.590157	-1.773585
F	-7.358984	-0.947026	1.702160
O	-2.540648	0.889415	-1.825335
O	8.830815	-1.522368	0.020194
O	6.313200	-3.863594	-0.183656
O	5.352634	0.727206	1.474264
N	-1.214583	0.554395	-1.753631
N	5.288642	-1.255929	0.416787
N	8.264741	-2.704740	-0.434443
C	-2.950562	1.601920	-0.655399
C	-1.703848	1.629288	0.239718
C	-0.718647	0.942918	-0.650553
C	-4.151989	0.922418	-0.029273
C	-3.337318	2.993388	-1.169186
C	0.681526	0.694228	-0.310525
C	6.634314	-1.621330	0.758657
C	-4.921716	0.036150	-0.771345
C	-4.489898	1.196104	1.291218
C	7.718801	-0.664037	0.281180
C	1.582727	0.254270	-1.278447
C	3.340217	0.158744	0.344821
C	2.911529	-0.017411	-0.979992
C	1.133397	0.897521	0.990349
C	7.020183	-2.889188	0.008235
C	2.455049	0.637864	1.305107
C	4.746948	-0.087141	0.791424
C	-5.576661	0.566101	1.870451
C	-6.004798	-0.593199	-0.181338
C	9.176763	-3.653595	-1.016027
C	-6.330971	-0.331988	1.136696
C	3.823499	-0.444559	-2.095671
C	10.167186	-4.228712	-0.018603
H	-1.849057	1.068737	1.164370
H	-1.370203	2.628710	0.523433
H	6.733574	-1.815990	1.834280
H	-4.683282	-0.188759	-1.801161
H	-3.906118	1.882676	1.890498
H	7.408966	-0.151946	-0.636472
H	8.043408	0.061987	1.021307
H	1.246906	0.134276	-2.301004
H	0.465365	1.251940	1.764523
H	4.712611	-1.955300	-0.029826
H	2.797275	0.797045	2.319629
H	8.559602	-4.442308	-1.444782
H	9.693070	-3.166076	-1.844690
H	3.956615	-1.527646	-2.127533
H	3.402524	-0.150052	-3.055999
H	4.813159	0.003947	-2.018693
H	10.807662	-4.952694	-0.522436
H	9.654550	-4.742812	0.794708
H	10.810463	-3.459520	0.407942

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	1.718409
Cl2	C32	1.718743
F3	C18	1.333389
F4	C18	1.334127
F5	C18	1.334689
F6	C34	1.324701
O7	N11	1.369609
O7	C14	1.429840
O8	C23	1.428783
O8	N13	1.387493
O9	C28	1.219063
O10	C30	1.223228
N11	C16	1.270309
N12	C30	1.341585
N12	H46	1.010146
N12	C20	1.435697
N13	C33	1.438871
N13	C28	1.333758
C14	C17	1.515646
C14	C18	1.532886
C14	C15	1.535018
C15	H38	1.091173
C15	H37	1.091002
C15	C16	1.494760
C16	C19	1.462173
C17	C22	1.390246
C17	C21	1.388748
C19	C27	1.392045
C19	C24	1.393772
C20	H39	1.097593
C20	C28	1.522988
C20	C23	1.523321
C21	C32	1.384650
C21	H40	1.080720
C22	H41	1.082274
C22	C31	1.383282
C23	H43	1.086402
C23	H42	1.095591
C24	H44	1.082958
C24	C26	1.388741
C25	C29	1.391125
C25	C30	1.496264
C25	C26	1.403543
C26	C35	1.502959
C27	C29	1.383206
C27	H45	1.082231
C29	H47	1.082457
C31	C34	1.383454
C32	C34	1.382691
C33	H49	1.091297
C33	H48	1.089397
C33	C36	1.518734
C35	H50	1.091702
C35	H52	1.089270
C35	H51	1.089121
C36	H54	1.090215
C36	H55	1.089680
C36	H53	1.090049

Solvation input


CPCM Dielectric	-0.04647032Eh
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	-2673.00577500	Eh
Nuclear Repulsion	4073.56679036	Eh
Electronic Energy	-6746.57256536	Eh
One Electron Energy	-11776.95928419	Eh
Two Electron Energy	5030.38671883	Eh
Potential Energy	-5337.88292193	Eh
Kinetic Energy	2664.87714693	Eh
Virial Ratio	2.00305028
Dispersion correction	-0.029300349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	110.44910	-108.23401	2.21510
y	-25.10976	25.01682	-0.09294
z	-5.04224	5.39668	0.35444
μ [Debye]			5.70684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.005775	Eh
Final Single Point Energy	-2673.03507535
CPCM Dielectric	-0.04647032	Eh
Nuclear Repulsion	4073.56679036	Eh
Dispersion correction	-0.029300349	Eh

Report data

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