Isocycloseram_CONF41_water

Title:	Isocycloseram_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348295
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_CONF41_water
Cl	-6.163618	-0.086596	3.546954
Cl	-7.687581	-0.490101	-1.549870
F	-3.331212	3.358462	0.865236
F	-1.887876	3.407387	-0.735750
F	-3.984656	3.290648	-1.187401
F	-7.925316	-0.686157	1.328936
O	-2.678935	0.936649	-1.651048
O	8.732212	-1.134065	1.226984
O	6.907703	-2.507827	-1.353857
O	5.638821	0.228102	-0.652118
N	-1.348318	0.612787	-1.780923
N	5.169840	-1.439330	0.788595
N	8.523887	-1.482824	-0.108421
C	-2.961727	1.335575	-0.309946
C	-1.739064	0.875373	0.487421
C	-0.791756	0.593478	-0.634588
C	-4.291792	0.766899	0.126440
C	-3.045048	2.867698	-0.342549
C	0.629678	0.295246	-0.481530
C	6.533377	-1.831665	0.981896
C	-5.255144	0.438424	-0.820159
C	-4.565847	0.614087	1.479813
C	7.430286	-0.871341	1.752804
C	1.425783	0.043753	-1.600898
C	3.349500	-0.231306	-0.209911
C	2.782713	-0.213695	-1.493515
C	1.209129	0.269905	0.782300
C	7.308519	-1.997656	-0.319675
C	2.561872	-0.002819	0.910913
C	4.816455	-0.450202	-0.048420
C	-5.795461	0.122967	1.881814
C	-6.479370	-0.057157	-0.406904
C	9.724108	-1.695386	-0.876644
C	-6.750736	-0.212675	0.939995
C	3.581901	-0.478947	-2.735711
C	10.539498	-2.889983	-0.414795
H	-1.933270	-0.040754	1.050176
H	-1.363786	1.612289	1.197637
H	6.520347	-2.810520	1.467843
H	-5.068593	0.552728	-1.878552
H	-3.829456	0.863045	2.232248
H	7.150382	0.171759	1.586507
H	7.465726	-1.069647	2.821344
H	0.976711	0.049988	-2.585867
H	0.622360	0.462288	1.670586
H	4.452196	-1.986185	1.237468
H	3.005660	-0.013614	1.898142
H	9.400405	-1.825149	-1.908322
H	10.316078	-0.780154	-0.845552
H	2.919563	-0.703926	-3.569889
H	4.181296	0.386727	-3.018780
H	4.262902	-1.321903	-2.616070
H	11.398275	-3.014380	-1.073761
H	9.950876	-3.806886	-0.451634
H	10.916495	-2.759832	0.598929

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	1.718181
Cl2	C32	1.718600
F3	C18	1.334722
F4	C18	1.336008
F5	C18	1.332488
F6	C34	1.324801
O7	C14	1.427469
O7	N11	1.375607
O8	C23	1.428468
O8	N13	1.395829
O9	C28	1.220844
O10	C30	1.225085
N11	C16	1.274448
N12	C20	1.431965
N12	H46	1.007745
N12	C30	1.343075
N13	C28	1.336712
N13	C33	1.440791
C14	C15	1.530518
C14	C17	1.510926
C14	C18	1.534733
C15	H38	1.090085
C15	C16	1.495246
C15	H37	1.092565
C16	C19	1.460426
C17	C22	1.389272
C17	C21	1.389961
C19	C27	1.390565
C19	C24	1.396430
C20	C28	1.523970
C20	H39	1.092919
C20	C23	1.523472
C21	H40	1.080769
C21	C32	1.383875
C22	H41	1.081855
C22	C31	1.383746
C23	H43	1.087363
C23	H42	1.092730
C24	H44	1.082529
C24	C26	1.385305
C25	C29	1.388816
C25	C30	1.491962
C25	C26	1.403281
C26	C35	1.500703
C27	C29	1.385941
C27	H45	1.081832
C29	H47	1.082444
C31	C34	1.382834
C32	C34	1.382737
C33	H48	1.089028
C33	C36	1.518298
C33	H49	1.090433
C35	H52	1.090253
C35	H51	1.090318
C35	H50	1.088651
C36	H54	1.090204
C36	H53	1.089591
C36	H55	1.089359

Solvation input


CPCM Dielectric	-0.07018740Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2672.99738052	Eh
Nuclear Repulsion	4092.14719684	Eh
Electronic Energy	-6765.14457736	Eh
One Electron Energy	-11815.55305271	Eh
Two Electron Energy	5050.40847535	Eh
Potential Energy	-5337.88563657	Eh
Kinetic Energy	2664.88825605	Eh
Virial Ratio	2.00304295
Dispersion correction	-0.029600192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	111.56436	-110.08819	1.47617
y	-23.77443	22.57405	-1.20038
z	-5.09336	9.07427	3.98091
μ [Debye]			11.21495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99738052	Eh
Final Single Point Energy	-2673.02698071
CPCM Dielectric	-0.0701874	Eh
Nuclear Repulsion	4092.14719684	Eh
Dispersion correction	-0.029600192	Eh

Report data

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