Isocycloseram_CONF32_gas

Title:	Isocycloseram_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348367
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_CONF32_gas
Cl	-5.897985	3.032995	2.818442
Cl	-6.885284	-1.922719	1.090609
F	-2.530713	1.854641	-3.125706
F	-4.596829	1.368814	-2.758389
F	-3.695987	3.069261	-1.784529
F	-7.233876	0.456511	2.706738
O	-2.772857	-0.351746	-1.582201
O	9.071144	-0.539340	0.037226
O	7.007435	-2.997831	-1.219907
O	5.052193	0.348761	1.794227
N	-1.489098	-0.725899	-1.322251
N	5.501356	-0.895669	-0.018204
N	8.772755	-1.593402	-0.821262
C	-3.058132	0.926746	-1.016478
C	-1.725621	1.389334	-0.407219
C	-0.877379	0.185572	-0.683935
C	-4.187655	0.798723	-0.012178
C	-3.481217	1.812204	-2.193390
C	0.520041	0.040395	-0.285186
C	6.862154	-1.127630	0.354466
C	-4.936109	-0.368811	0.052912
C	-4.485623	1.854162	0.841646
C	7.808175	0.062793	0.300400
C	1.175003	-1.181813	-0.413760
C	3.212820	-0.224977	0.405278
C	2.511805	-1.342037	-0.075911
C	1.219100	1.125030	0.234015
C	7.523781	-2.060965	-0.651828
C	2.548486	0.983770	0.581182
C	4.654970	-0.239339	0.808581
C	-5.517147	1.740327	1.757019
C	-5.961964	-0.481781	0.976870
C	9.902182	-2.260327	-1.404612
C	-6.255630	0.570566	1.825951
C	3.114119	-2.716636	-0.203709
C	10.775884	-2.978345	-0.385429
H	-1.803970	1.586291	0.662898
H	-1.313511	2.287465	-0.872425
H	6.915413	-1.598927	1.344802
H	-4.724485	-1.202625	-0.599853
H	-3.922741	2.777110	0.814846
H	7.519655	0.743027	-0.510091
H	7.888881	0.613961	1.233477
H	0.618246	-2.036204	-0.777399
H	0.736993	2.084512	0.368996
H	5.151352	-1.401550	-0.815623
H	3.088264	1.824902	0.994325
H	9.488204	-2.967461	-2.123414
H	10.481603	-1.526617	-1.968449
H	3.818957	-2.943400	0.593777
H	2.330802	-3.471853	-0.171284
H	3.638739	-2.859111	-1.151432
H	11.194902	-2.286712	0.343958
H	11.604752	-3.471989	-0.892369
H	10.208461	-3.740945	0.147913

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	1.715415
Cl2	C32	1.715156
F3	C18	1.332093
F4	C18	1.326804
F5	C18	1.339211
F6	C34	1.321272
O7	C14	1.426873
O7	N11	1.362205
O8	C23	1.423698
O8	N13	1.391792
O9	C28	1.211216
O10	C30	1.214556
N11	C16	1.269814
N12	C20	1.429846
N12	H46	1.007122
N12	C30	1.353038
N13	C28	1.344343
N13	C33	1.435511
C14	C18	1.532370
C14	C15	1.536480
C14	C17	1.516849
C15	H38	1.092195
C15	H37	1.090908
C15	C16	1.498376
C16	C19	1.460431
C17	C21	1.388364
C17	C22	1.389875
C19	C24	1.392587
C19	C27	1.390930
C20	C23	1.521508
C20	C28	1.523644
C20	H39	1.098054
C21	C32	1.385222
C21	H40	1.079876
C22	H41	1.081382
C22	C31	1.383802
C23	H42	1.096749
C23	H43	1.086707
C24	H44	1.082680
C24	C26	1.388111
C25	C30	1.497550
C25	C29	1.390450
C25	C26	1.403848
C26	C35	1.506199
C27	H45	1.082244
C27	C29	1.381212
C29	H47	1.081458
C31	C34	1.385081
C32	C34	1.383695
C33	H49	1.091774
C33	H48	1.089997
C33	C36	1.522379
C35	H51	1.088572
C35	H50	1.088211
C35	H52	1.092568
C36	H55	1.089946
C36	H53	1.089008
C36	H54	1.089814

Total SCF energy

	Value	Units
Total Energy	-2672.97028963	Eh
Nuclear Repulsion	4069.23108141	Eh
Electronic Energy	-6742.20137105	Eh
One Electron Energy	-11768.61835584	Eh
Two Electron Energy	5026.41698479	Eh
Potential Energy	-5337.93371703	Eh
Kinetic Energy	2664.96342740	Eh
Virial Ratio	2.00300449
Dispersion correction	-0.029106670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	111.67922	-109.84157	1.83765
y	-24.44704	24.80024	0.35319
z	-3.84357	3.69928	-0.14429
μ [Debye]			4.77054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.97028963	Eh
Final Single Point Energy	-2672.9993963
Nuclear Repulsion	4069.23108141	Eh
Dispersion correction	-0.029106670	Eh

Report data

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