Isocycloseram_CONF53_water

Title:	Isocycloseram_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348285
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_CONF53_water
Cl	-7.622176	-0.793031	-1.737983
Cl	-6.300076	-0.066175	3.379879
F	-4.043801	3.080070	-1.436469
F	-3.460562	3.270459	0.628413
F	-1.966223	3.288954	-0.927143
F	-7.964547	-0.832967	1.137798
O	-2.646207	0.756425	-1.743943
O	8.558591	-1.938009	1.457414
O	7.407184	-0.363205	-1.382309
O	5.402424	0.267742	0.932681
N	-1.312994	0.422865	-1.802924
N	5.248940	-1.796620	0.041736
N	8.585742	-0.933530	0.488340
C	-2.989095	1.208162	-0.433458
C	-1.787861	0.818883	0.430198
C	-0.801862	0.466938	-0.636551
C	-4.318112	0.626052	-0.014444
C	-3.117673	2.731892	-0.543545
C	0.607399	0.165030	-0.402206
C	6.640200	-2.108144	0.170970
C	-4.639124	0.545612	1.334771
C	-5.237410	0.221853	-0.974225
C	7.182265	-2.297113	1.582305
C	1.449330	-0.194152	-1.454499
C	3.301004	-0.379005	0.046917
C	2.794055	-0.475794	-1.256434
C	1.132462	0.260286	0.883750
C	7.562654	-1.022996	-0.366926
C	2.474743	0.004888	1.096501
C	4.742486	-0.597469	0.369193
C	-6.465881	-0.276245	-0.577578
C	-5.872387	0.050960	1.720156
C	9.879007	-0.338599	0.268712
C	-6.784604	-0.359808	0.765282
C	3.644178	-0.841232	-2.439412
C	10.898474	-1.301781	-0.312259
H	-1.991699	-0.054886	1.053080
H	-1.440427	1.609239	1.095340
H	6.825145	-3.004331	-0.426891
H	-3.936567	0.854415	2.097458
H	-5.014050	0.280546	-2.029959
H	6.678691	-1.650732	2.305029
H	7.145625	-3.326699	1.929644
H	1.054555	-0.248697	-2.461044
H	0.510335	0.545057	1.721557
H	4.659653	-2.470554	-0.421638
H	2.879001	0.094221	2.096461
H	9.714304	0.501200	-0.404596
H	10.226796	0.079939	1.213544
H	3.765934	-1.922476	-2.528334
H	3.177752	-0.495507	-3.360382
H	4.641012	-0.404886	-2.388262
H	11.832313	-0.770209	-0.492952
H	10.555970	-1.712656	-1.262091
H	11.112908	-2.126942	0.365482

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	1.717739
Cl2	C32	1.717940
F3	C18	1.332762
F4	C18	1.334583
F5	C18	1.335404
F6	C34	1.324731
O7	N11	1.375572
O7	C14	1.427939
O8	N13	1.396001
O8	C23	1.427875
O9	C28	1.220859
O10	C30	1.225409
N11	C16	1.274215
N12	C20	1.431556
N12	H46	1.008048
N12	C30	1.342269
N13	C33	1.440387
N13	C28	1.336485
C14	C17	1.510202
C14	C18	1.533103
C14	C15	1.529838
C15	H38	1.089856
C15	C16	1.494661
C15	H37	1.092247
C16	C19	1.460165
C17	C21	1.389209
C17	C22	1.389124
C19	C27	1.392281
C19	C24	1.394697
C20	C23	1.523617
C20	C28	1.522432
C20	H39	1.093066
C21	H40	1.081960
C21	C32	1.383524
C22	H41	1.080698
C22	C31	1.383680
C23	H43	1.087214
C23	H42	1.092577
C24	H44	1.082569
C24	C26	1.388106
C25	C29	1.389859
C25	C30	1.493137
C25	C26	1.401816
C26	C35	1.501896
C27	C29	1.382827
C27	H45	1.081692
C29	H47	1.082278
C31	C34	1.382693
C32	C34	1.382988
C33	H48	1.088914
C33	H49	1.090339
C33	C36	1.518078
C35	H52	1.089354
C35	H51	1.088699
C35	H50	1.091705
C36	H54	1.090095
C36	H55	1.089131
C36	H53	1.089621

Solvation input


CPCM Dielectric	-0.06947321Eh
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	-2672.99662317	Eh
Nuclear Repulsion	4093.35916154	Eh
Electronic Energy	-6766.35578471	Eh
One Electron Energy	-11817.87999618	Eh
Two Electron Energy	5051.52421147	Eh
Potential Energy	-5337.90685755	Eh
Kinetic Energy	2664.91023438	Eh
Virial Ratio	2.00303439
Dispersion correction	-0.029841845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	112.97435	-111.54144	1.43291
y	-21.06729	18.08379	-2.98350
z	-3.58407	5.35791	1.77384
μ [Debye]			9.54479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99662317	Eh
Final Single Point Energy	-2673.02646501
CPCM Dielectric	-0.06947321	Eh
Nuclear Repulsion	4093.35916154	Eh
Dispersion correction	-0.029841845	Eh

Report data

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