Isocycloseram_CONF25_water

Title:	Isocycloseram_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348304
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_CONF25_water
Cl	-7.405390	-1.556917	-1.091840
Cl	-6.245638	1.133916	3.369051
F	-3.291706	3.327025	-0.228816
F	-1.829052	2.819221	-1.722529
F	-3.923068	2.523232	-2.122809
F	-7.823938	-0.510119	1.571055
O	-2.576160	0.199582	-1.746206
O	8.945204	-0.585503	0.996747
O	7.407824	-1.086104	-2.051025
O	4.794304	-1.896417	2.071469
N	-1.312619	-0.325173	-1.635743
N	5.519845	-1.122993	0.085664
N	8.891328	-0.581789	-0.389544
C	-2.889677	1.016487	-0.615957
C	-1.689703	0.854963	0.325215
C	-0.791479	0.017801	-0.524986
C	-4.218964	0.594259	-0.027357
C	-2.986980	2.440031	-1.177022
C	0.556988	-0.396592	-0.149016
C	6.897646	-1.444837	0.323495
C	-4.570245	1.013322	1.250727
C	-5.093318	-0.193588	-0.764110
C	7.583951	-0.661035	1.432958
C	1.306746	-1.232858	-0.975529
C	3.161780	-1.111363	0.528725
C	2.607465	-1.600434	-0.662780
C	1.113589	0.051855	1.045275
C	7.737573	-1.029351	-0.874648
C	2.403163	-0.318427	1.381972
C	4.555451	-1.430369	0.962637
C	-6.307479	-0.567503	-0.214342
C	-5.788594	0.638671	1.788485
C	9.996854	0.048152	-1.063635
C	-6.657868	-0.149633	1.055454
C	3.347851	-2.516490	-1.594895
C	10.027381	1.553067	-0.873952
H	-1.951969	0.326606	1.243389
H	-1.221808	1.794163	0.623647
H	7.021343	-2.523985	0.473559
H	-3.899285	1.617581	1.846958
H	-4.843370	-0.535804	-1.757884
H	7.155277	0.342202	1.522141
H	7.583067	-1.153670	2.401480
H	0.868560	-1.614649	-1.888758
H	0.554190	0.690370	1.715848
H	5.269721	-0.735912	-0.813374
H	2.830759	0.036582	2.310606
H	10.922693	-0.410649	-0.713279
H	9.897422	-0.209151	-2.117010
H	2.646113	-3.048426	-2.235393
H	4.026813	-1.969009	-2.251770
H	3.937762	-3.260976	-1.061194
H	10.878971	1.966945	-1.413074
H	10.134564	1.826350	0.175111
H	9.121856	2.017604	-1.263470

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	1.718823
Cl2	C32	1.718239
F3	C18	1.333683
F4	C18	1.334976
F5	C18	1.333303
F6	C34	1.324958
O7	N11	1.372627
O7	C14	1.429367
O8	N13	1.387342
O8	C23	1.431431
O9	C28	1.223036
O10	C30	1.226279
N11	C16	1.273970
N12	C20	1.434741
N12	C30	1.339260
N12	H46	1.010279
N13	C28	1.329206
N13	C33	1.439935
C14	C15	1.533568
C14	C18	1.533212
C14	C17	1.513846
C15	H37	1.091324
C15	H38	1.090910
C15	C16	1.493482
C16	C19	1.459945
C17	C21	1.390148
C17	C22	1.388525
C19	C27	1.391848
C19	C24	1.394490
C20	C28	1.521070
C20	H39	1.096531
C20	C23	1.521929
C21	H40	1.082039
C21	C32	1.383445
C22	C31	1.384285
C22	H41	1.080358
C23	H42	1.094623
C23	H43	1.086612
C24	H44	1.082478
C24	C26	1.387369
C25	C29	1.390064
C25	C30	1.494110
C25	C26	1.402191
C26	C35	1.502055
C27	C29	1.383284
C27	H45	1.081803
C29	H47	1.082234
C31	C34	1.381944
C32	C34	1.383617
C33	H48	1.091066
C33	C36	1.517129
C33	H49	1.088894
C35	H52	1.089537
C35	H50	1.088866
C35	H51	1.091884
C36	H53	1.089566
C36	H55	1.089722
C36	H54	1.089360

Solvation input


CPCM Dielectric	-0.05741741Eh
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	-2672.99607378	Eh
Nuclear Repulsion	4074.28181888	Eh
Electronic Energy	-6747.27789266	Eh
One Electron Energy	-11778.36031326	Eh
Two Electron Energy	5031.08242060	Eh
Potential Energy	-5337.88093668	Eh
Kinetic Energy	2664.88486290	Eh
Virial Ratio	2.00304374
Dispersion correction	-0.029267627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	110.19346	-107.73004	2.46342
y	-11.59064	12.92836	1.33773
z	-3.72223	4.71478	0.99255
μ [Debye]			7.55863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99607378	Eh
Final Single Point Energy	-2673.02534141
CPCM Dielectric	-0.05741741	Eh
Nuclear Repulsion	4074.28181888	Eh
Dispersion correction	-0.029267627	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License