Isocycloseram_CONF3_water

Title:	Isocycloseram_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348301
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_CONF3_water
Cl	-6.295738	-1.350306	2.381472
Cl	-7.282490	0.086395	-2.661704
F	-3.493067	2.913783	1.477301
F	-1.857036	3.574101	0.239879
F	-3.864397	3.613287	-0.524886
F	-7.787287	-1.151204	-0.094133
O	-2.421545	1.646094	-1.659755
O	8.716282	-1.963763	-0.795459
O	7.218090	-0.453917	1.922775
O	5.092704	-1.933651	0.294071
N	-1.090626	1.335581	-1.791243
N	5.747479	0.045977	-0.560911
N	8.528161	-1.733312	0.563944
C	-2.843856	1.486765	-0.303249
C	-1.674942	0.769708	0.379068
C	-0.638275	0.872737	-0.693726
C	-4.169515	0.759667	-0.258032
C	-3.018274	2.914114	0.231249
C	0.754550	0.453508	-0.559748
C	7.146862	-0.257308	-0.529636
C	-5.009612	0.767188	-1.364594
C	-4.561410	0.112018	0.907721
C	7.617735	-1.351995	-1.479166
C	1.229616	0.009248	0.671404
C	3.403098	-0.349808	-0.255842
C	2.547021	-0.403068	0.847908
C	1.626721	0.501861	-1.647256
C	7.599745	-0.808242	0.818936
C	2.939893	0.110182	-1.487082
C	4.812845	-0.823959	-0.144325
C	-5.784125	-0.533684	0.958693
C	-6.227854	0.113062	-1.304757
C	8.964083	-2.801947	1.429932
C	-6.617098	-0.532013	-0.145511
C	3.000972	-0.861534	2.202569
C	8.096950	-4.041805	1.312213
H	-1.896422	-0.279735	0.583439
H	-1.363736	1.217920	1.322551
H	7.683420	0.676282	-0.712583
H	-4.729975	1.266701	-2.281131
H	-3.922354	0.091868	1.780761
H	6.834812	-2.087766	-1.675660
H	7.993479	-0.969694	-2.425465
H	0.568154	-0.015709	1.528745
H	1.284953	0.843588	-2.614346
H	5.467137	0.959217	-0.882520
H	3.607072	0.145182	-2.338850
H	10.007365	-3.024829	1.205392
H	8.941495	-2.403537	2.443006
H	3.982227	-0.464805	2.464038
H	2.298062	-0.537812	2.968304
H	3.064002	-1.948809	2.255946
H	8.111813	-4.449993	0.302259
H	7.063579	-3.826424	1.583037
H	8.468678	-4.812384	1.987038

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	1.718406
Cl2	C32	1.718800
F3	C18	1.333444
F4	C18	1.335714
F5	C18	1.332857
F6	C34	1.324907
O7	N11	1.372972
O7	C14	1.429630
O8	N13	1.391572
O8	C23	1.431265
O9	C28	1.220519
O10	C30	1.225532
N11	C16	1.274123
N12	C20	1.432213
N12	H46	1.007984
N12	C30	1.343083
N13	C33	1.442894
N13	C28	1.335190
C14	C17	1.512643
C14	C18	1.534091
C14	C15	1.531694
C15	H38	1.089910
C15	C16	1.495386
C15	H37	1.091857
C16	C19	1.460707
C17	C21	1.389352
C17	C22	1.389968
C19	C27	1.394881
C19	C24	1.392404
C20	H39	1.092225
C20	C28	1.525542
C20	C23	1.523702
C21	H40	1.080625
C21	C32	1.384043
C22	H41	1.082126
C22	C31	1.383677
C23	H43	1.087575
C23	H42	1.092217
C24	H44	1.083138
C24	C26	1.391659
C25	C30	1.491523
C25	C26	1.397844
C25	C29	1.393593
C26	C35	1.500456
C27	H45	1.081132
C27	C29	1.379670
C29	H47	1.082526
C31	C34	1.383153
C32	C34	1.382564
C33	H48	1.090198
C33	H49	1.088834
C33	C36	1.517572
C35	H51	1.088682
C35	H50	1.090239
C35	H52	1.090408
C36	H55	1.089662
C36	H54	1.089766
C36	H53	1.089424

Solvation input


CPCM Dielectric	-0.06661717Eh
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	-2672.99695906	Eh
Nuclear Repulsion	4118.61327987	Eh
Electronic Energy	-6791.61023893	Eh
One Electron Energy	-11868.36247350	Eh
Two Electron Energy	5076.75223457	Eh
Potential Energy	-5337.88993104	Eh
Kinetic Energy	2664.89297198	Eh
Virial Ratio	2.00304102
Dispersion correction	-0.030294905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	103.61321	-101.76247	1.85074
y	-25.26504	25.45639	0.19135
z	6.69801	-7.26618	-0.56817
μ [Debye]			4.94486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99695906	Eh
Final Single Point Energy	-2673.02725396
CPCM Dielectric	-0.06661717	Eh
Nuclear Repulsion	4118.61327987	Eh
Dispersion correction	-0.030294905	Eh

Report data

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