Isocycloseram_CONF52_water

Title:	Isocycloseram_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348286
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_CONF52_water
Cl	-6.084454	-2.329881	1.168733
Cl	-6.994927	1.100724	-2.816570
F	-3.421819	1.820179	2.546198
F	-2.024864	3.264573	1.770151
F	-4.096740	3.360171	1.201974
F	-7.481119	-1.175083	-1.091370
O	-2.418835	2.497036	-0.789355
O	8.508791	-2.583621	-0.158189
O	7.199525	-0.402569	2.169098
O	5.218698	-0.633400	-2.374431
N	-1.123986	2.259804	-1.179161
N	5.557786	-0.545831	-0.152122
N	8.415603	-2.015849	1.103997
C	-2.805435	1.612845	0.263417
C	-1.578767	0.722102	0.496556
C	-0.629554	1.303005	-0.498800
C	-4.063429	0.861447	-0.120900
C	-3.091253	2.524576	1.461662
C	0.739239	0.837677	-0.705190
C	6.953405	-0.869959	-0.230185
C	-4.854659	1.298701	-1.174901
C	-4.437530	-0.259939	0.610200
C	7.292524	-2.229430	-0.824185
C	1.227550	-0.212474	0.064290
C	3.360451	-0.064213	-1.005763
C	2.532914	-0.682604	-0.063516
C	1.571334	1.421353	-1.661991
C	7.519135	-1.036172	1.173442
C	2.861383	0.959955	-1.812162
C	4.783793	-0.454877	-1.241023
C	-5.595228	-0.941706	0.282527
C	-6.005570	0.601466	-1.502607
C	9.145901	-2.677828	2.153832
C	-6.378218	-0.512784	-0.774157
C	2.968306	-1.835613	0.795544
C	8.618835	-4.067357	2.457007
H	-1.779650	-0.327428	0.277598
H	-1.178625	0.762256	1.510860
H	7.512785	-0.074851	-0.738192
H	-4.586523	2.167779	-1.758159
H	-3.830835	-0.624387	1.428403
H	6.506431	-2.958375	-0.599318
H	7.502229	-2.222761	-1.889886
H	0.582649	-0.693702	0.789273
H	1.215524	2.229057	-2.286639
H	5.177704	-0.311398	0.753977
H	3.501338	1.416003	-2.556125
H	10.201397	-2.711508	1.878960
H	9.067398	-2.033545	3.027959
H	2.099604	-2.383294	1.157464
H	3.602326	-2.538603	0.256961
H	3.521524	-1.501421	1.675259
H	7.573300	-4.034801	2.762789
H	9.196598	-4.499696	3.273322
H	8.709802	-4.732367	1.599218

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	1.718061
Cl2	C32	1.718891
F3	C18	1.334791
F4	C18	1.334146
F5	C18	1.332914
F6	C34	1.325011
O7	C14	1.428139
O7	N11	1.372903
O8	N13	1.387142
O8	C23	1.431191
O9	C28	1.222675
O10	C30	1.227040
N11	C16	1.273899
N12	C20	1.434889
N12	H46	1.010167
N12	C30	1.339046
N13	C33	1.440036
N13	C28	1.329754
C14	C17	1.514875
C14	C18	1.532559
C14	C15	1.533783
C15	H38	1.091118
C15	H37	1.090784
C15	C16	1.493046
C16	C19	1.460384
C17	C21	1.388580
C17	C22	1.389952
C19	C24	1.390455
C19	C27	1.395897
C20	C28	1.522447
C20	H39	1.096893
C20	C23	1.521841
C21	H40	1.080455
C21	C32	1.384964
C22	C31	1.382910
C22	H41	1.081831
C23	H43	1.086158
C23	H42	1.095385
C24	H44	1.083087
C24	C26	1.393317
C25	C30	1.494613
C25	C29	1.395804
C25	C26	1.398233
C26	C35	1.502325
C27	H45	1.081282
C27	C29	1.378284
C29	H47	1.082129
C31	C34	1.383340
C32	C34	1.382411
C33	H48	1.091220
C33	H49	1.088743
C33	C36	1.516741
C35	H50	1.088845
C35	H52	1.091619
C35	H51	1.089150
C36	H55	1.089181
C36	H53	1.089819
C36	H54	1.089540

Solvation input


CPCM Dielectric	-0.05883314Eh
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	-2672.99577009	Eh
Nuclear Repulsion	4090.74974425	Eh
Electronic Energy	-6763.74551434	Eh
One Electron Energy	-11810.88602577	Eh
Two Electron Energy	5047.14051143	Eh
Potential Energy	-5337.87180544	Eh
Kinetic Energy	2664.87603535	Eh
Virial Ratio	2.00304695
Dispersion correction	-0.029433177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	103.53097	-101.68988	1.84109
y	-28.68197	26.08946	-2.59251
z	8.16192	-6.13882	2.02309
μ [Debye]			9.57945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99577009	Eh
Final Single Point Energy	-2673.02520327
CPCM Dielectric	-0.05883314	Eh
Nuclear Repulsion	4090.74974425	Eh
Dispersion correction	-0.029433177	Eh

Report data

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