Isocycloseram_CONF5_octanol

Title:	Isocycloseram_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348337
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_CONF5_octanol
Cl	-6.298484	-2.446941	-0.450979
Cl	-6.987898	2.541850	-2.224379
F	-3.579836	0.480461	2.791290
F	-2.054018	2.001022	2.801875
F	-4.080506	2.515044	2.294038
F	-7.623381	-0.257008	-1.810418
O	-2.376883	2.528659	0.152570
O	8.181063	-3.073398	-0.558653
O	6.709493	-2.027644	2.374476
O	5.463346	0.081123	-1.947623
N	-1.048036	2.450778	-0.172146
N	5.424108	-0.883045	0.084290
N	7.841394	-3.211629	0.780610
C	-2.843236	1.287940	0.685451
C	-1.657777	0.327292	0.525702
C	-0.613565	1.273535	0.025734
C	-4.114443	0.867611	-0.021226
C	-3.144609	1.574295	2.161921
C	0.777604	0.911396	-0.236682
C	6.788787	-1.321420	0.026539
C	-4.865476	1.800382	-0.724975
C	-4.553611	-0.447978	0.071279
C	7.139564	-2.266760	-1.112882
C	1.681941	1.847205	-0.741427
C	3.446059	0.231070	-0.679885
C	3.011435	1.531966	-0.981291
C	1.220317	-0.378174	0.033350
C	7.098430	-2.198455	1.231835
C	2.547673	-0.706223	-0.182270
C	4.862401	-0.181815	-0.916061
C	-5.736516	-0.825330	-0.539342
C	-6.046008	1.412897	-1.335307
C	8.605141	-4.182447	1.518491
C	-6.486451	0.105664	-1.235865
C	3.924007	2.591324	-1.526400
C	10.072936	-3.816583	1.654605
H	-1.852417	-0.453040	-0.212433
H	-1.357692	-0.175305	1.446310
H	7.480213	-0.468229	0.043932
H	-4.544669	2.828263	-0.815694
H	-3.982428	-1.195489	0.606358
H	6.277795	-2.886821	-1.384894
H	7.545711	-1.784541	-1.997597
H	1.342662	2.854189	-0.950579
H	0.545544	-1.132053	0.416724
H	4.947902	-0.951060	0.973040
H	2.876983	-1.715447	0.030146
H	8.134337	-4.258432	2.497964
H	8.486611	-5.151634	1.031163
H	3.451028	3.569748	-1.457116
H	4.868293	2.643078	-0.985176
H	4.160676	2.415721	-2.575755
H	10.580376	-4.576402	2.248975
H	10.196159	-2.857714	2.158712
H	10.572736	-3.766261	0.687601

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	1.718499
Cl2	C32	1.718179
F3	C18	1.334916
F4	C18	1.334551
F5	C18	1.333554
F6	C34	1.324482
O7	N11	1.370161
O7	C14	1.428577
O8	N13	1.388563
O8	C23	1.429180
O9	C28	1.219048
O10	C30	1.222453
N11	C16	1.270363
N12	C30	1.344597
N12	C20	1.434523
N12	H46	1.010581
N13	C28	1.334961
N13	C33	1.438842
C14	C18	1.533880
C14	C15	1.534170
C14	C17	1.513947
C15	H38	1.090951
C15	H37	1.091625
C15	C16	1.495233
C16	C19	1.461286
C17	C22	1.390036
C17	C21	1.389019
C19	C24	1.395826
C19	C27	1.389929
C20	H39	1.098320
C20	C28	1.522435
C20	C23	1.521510
C21	H40	1.080595
C21	C32	1.384307
C22	H41	1.082281
C22	C31	1.383661
C23	H43	1.086375
C23	H42	1.095953
C24	H44	1.082992
C24	C26	1.387251
C25	C29	1.390409
C25	C30	1.494081
C25	C26	1.404306
C26	C35	1.500723
C27	C29	1.384190
C27	H45	1.081956
C29	H47	1.082635
C31	C34	1.383581
C32	C34	1.383017
C33	C36	1.518817
C33	H48	1.089402
C33	H49	1.091266
C35	H52	1.089952
C35	H50	1.088955
C35	H51	1.089623
C36	H54	1.090292
C36	H53	1.089998
C36	H55	1.089692

Solvation input


CPCM Dielectric	-0.04554641Eh
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	-2673.00716583	Eh
Nuclear Repulsion	4068.24656538	Eh
Electronic Energy	-6741.25373122	Eh
One Electron Energy	-11766.38785562	Eh
Two Electron Energy	5025.13412440	Eh
Potential Energy	-5337.89169973	Eh
Kinetic Energy	2664.88453390	Eh
Virial Ratio	2.00304802
Dispersion correction	-0.028703907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.19261	-107.43226	1.76035
y	-20.70910	18.28698	-2.42211
z	-0.48331	0.94000	0.45669
μ [Debye]			7.69877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00716583	Eh
Final Single Point Energy	-2673.03586974
CPCM Dielectric	-0.04554641	Eh
Nuclear Repulsion	4068.24656538	Eh
Dispersion correction	-0.028703907	Eh

Report data

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