Isocycloseram_CONF52_gas

Title:	Isocycloseram_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348363
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_gas
Cl	-6.158900	-2.251402	1.196563
Cl	-6.898742	1.047094	-2.938144
F	-3.451530	1.839100	2.539323
F	-2.052728	3.288396	1.777389
F	-4.123673	3.385776	1.196766
F	-7.469683	-1.167794	-1.154425
O	-2.420178	2.507642	-0.791335
O	8.559669	-2.519540	-0.188992
O	7.095441	-0.532204	2.220297
O	5.211503	-0.641652	-2.341928
N	-1.138583	2.248769	-1.173855
N	5.520468	-0.631435	-0.113778
N	8.404181	-2.041313	1.103332
C	-2.824537	1.640867	0.267378
C	-1.602799	0.748137	0.527955
C	-0.647786	1.301757	-0.485102
C	-4.074570	0.882687	-0.130372
C	-3.120337	2.558607	1.459381
C	0.716570	0.822699	-0.688003
C	6.928212	-0.876334	-0.200135
C	-4.822081	1.281901	-1.229360
C	-4.487881	-0.209300	0.623449
C	7.342465	-2.186399	-0.853520
C	1.217087	-0.195901	0.113552
C	3.336499	-0.093226	-0.985829
C	2.520209	-0.670665	-0.009099
C	1.535941	1.363315	-1.679272
C	7.470651	-1.088750	1.210712
C	2.821916	0.892828	-1.828230
C	4.761105	-0.486787	-1.225422
C	-5.635528	-0.900286	0.278180
C	-5.967476	0.583199	-1.575301
C	9.179654	-2.684364	2.124201
C	-6.376712	-0.503729	-0.822235
C	2.957415	-1.795305	0.891262
C	8.751727	-4.120825	2.379485
H	-1.814618	-0.305593	0.338511
H	-1.206233	0.821882	1.542675
H	7.455112	-0.032950	-0.666683
H	-4.519518	2.125856	-1.831522
H	-3.927390	-0.543129	1.485836
H	6.580281	-2.955751	-0.679856
H	7.554251	-2.113974	-1.916304
H	0.580806	-0.649850	0.864133
H	1.160004	2.142476	-2.327690
H	5.186812	-0.283523	0.773132
H	3.453767	1.297916	-2.607117
H	10.236055	-2.636046	1.849496
H	9.051363	-2.075439	3.018686
H	2.089949	-2.342320	1.258210
H	3.603855	-2.507472	0.382581
H	3.497810	-1.437338	1.769980
H	7.712877	-4.165973	2.704892
H	9.369263	-4.558476	3.163393
H	8.861674	-4.734526	1.486836

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	1.715477
Cl2	C32	1.714583
F3	C18	1.339274
F4	C18	1.331732
F5	C18	1.326597
F6	C34	1.321332
O7	C14	1.426772
O7	N11	1.362286
O8	N13	1.386715
O8	C23	1.426242
O9	C28	1.212348
O10	C30	1.213848
N11	C16	1.269683
N12	C20	1.431494
N12	H46	1.009445
N12	C30	1.353997
N13	C33	1.434241
N13	C28	1.338053
C14	C17	1.515132
C14	C18	1.533172
C14	C15	1.535419
C15	H37	1.091377
C15	H38	1.091952
C15	C16	1.498275
C16	C19	1.460182
C17	C21	1.387775
C17	C22	1.389787
C19	C24	1.389444
C19	C27	1.395080
C20	C28	1.526385
C20	H39	1.098448
C20	C23	1.521443
C21	H40	1.080002
C21	C32	1.385565
C22	H41	1.081343
C22	C31	1.383389
C23	H43	1.086098
C23	H42	1.096807
C24	H44	1.083649
C24	C26	1.392326
C25	C30	1.497263
C25	C29	1.395255
C25	C26	1.397772
C26	C35	1.505528
C27	H45	1.081141
C27	C29	1.377417
C29	H47	1.081664
C31	C34	1.384747
C32	C34	1.384195
C33	H48	1.092603
C33	C36	1.520431
C33	H49	1.089657
C35	H50	1.089208
C35	H52	1.091931
C35	H51	1.088036
C36	H55	1.088825
C36	H53	1.089558
C36	H54	1.089679

Total SCF energy

	Value	Units
Total Energy	-2672.96981713	Eh
Nuclear Repulsion	4090.75787539	Eh
Electronic Energy	-6763.72769251	Eh
One Electron Energy	-11811.42086824	Eh
Two Electron Energy	5047.69317573	Eh
Potential Energy	-5337.94178465	Eh
Kinetic Energy	2664.97196753	Eh
Virial Ratio	2.00300110
Dispersion correction	-0.029331612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	103.96340	-102.55691	1.40649
y	-28.66101	27.15103	-1.50997
z	8.45525	-7.43025	1.02500
μ [Debye]			5.85655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.96981713	Eh
Final Single Point Energy	-2672.99914874
Nuclear Repulsion	4090.75787539	Eh
Dispersion correction	-0.029331612	Eh

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