Isocycloseram_CONF60_gas

Title:	Isocycloseram_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348361
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_CONF60_gas
Cl	-5.223395	-1.503926	2.949620
Cl	-5.903903	-1.553930	-2.348228
F	-2.824105	4.397082	0.155923
F	-4.717468	3.512538	-0.353742
F	-3.920111	3.285173	1.637366
F	-6.216165	-2.453520	0.390113
O	-2.537036	2.237579	-1.451192
O	8.473185	-2.363094	-0.101076
O	5.671763	-3.306873	1.674867
O	5.793216	1.041937	-0.687183
N	-1.227773	1.918545	-1.660117
N	5.201341	-0.921479	0.236505
N	7.705848	-3.262467	0.623734
C	-2.886835	2.044037	-0.083384
C	-1.543867	1.841844	0.632275
C	-0.645457	1.679935	-0.556789
C	-3.811283	0.845810	0.048310
C	-3.599935	3.331005	0.339050
C	0.769493	1.320162	-0.497950
C	6.540568	-1.296138	0.575188
C	-4.386199	0.282348	-1.081328
C	-4.079457	0.300761	1.298938
C	7.542661	-1.387089	-0.567108
C	1.580794	1.445544	-1.626572
C	3.466580	0.612916	-0.412821
C	2.926494	1.117556	-1.605334
C	1.327108	0.842173	0.680983
C	6.550744	-2.743812	1.059505
C	2.663059	0.479122	0.711975
C	4.922455	0.284065	-0.310550
C	-4.895231	-0.810580	1.415051
C	-5.200268	-0.831571	-0.961779
C	8.229257	-4.591274	0.753604
C	-5.452183	-1.381329	0.282931
C	3.751507	1.303966	-2.845003
C	8.314722	-5.328124	-0.573458
H	-1.549657	0.964001	1.277226
H	-1.224490	2.692037	1.240491
H	6.940340	-0.653285	1.371125
H	-4.196677	0.690025	-2.063032
H	-3.655772	0.721045	2.200790
H	7.047695	-1.726292	-1.485281
H	8.092459	-0.471182	-0.762314
H	1.144550	1.820501	-2.543583
H	0.731288	0.739479	1.578403
H	4.460450	-1.530194	0.550917
H	3.085950	0.113434	1.639591
H	9.210653	-4.543153	1.232518
H	7.558970	-5.104380	1.442462
H	4.336753	0.416464	-3.084906
H	3.112854	1.520988	-3.699452
H	4.455905	2.125917	-2.727656
H	8.716631	-6.328435	-0.415463
H	8.970066	-4.813276	-1.273986
H	7.330729	-5.428529	-1.029983

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	1.715611
Cl2	C32	1.714394
F3	C18	1.331153
F4	C18	1.327326
F5	C18	1.337998
F6	C34	1.320890
O7	N11	1.363672
O7	C14	1.425032
O8	C23	1.426761
O8	N13	1.386733
O9	C28	1.211741
O10	C30	1.214268
N11	C16	1.270181
N12	C20	1.431295
N12	C30	1.352916
N12	H46	1.009113
N13	C33	1.434068
N13	C28	1.339091
C14	C18	1.530767
C14	C15	1.535126
C14	C17	1.519110
C15	H37	1.089313
C15	H38	1.093049
C15	C16	1.499076
C16	C19	1.461158
C17	C21	1.387119
C17	C22	1.390347
C19	C24	1.395607
C19	C27	1.388989
C20	C23	1.522269
C20	H39	1.098450
C20	C28	1.526573
C21	H40	1.079751
C21	C32	1.384852
C22	H41	1.081427
C22	C31	1.383491
C23	H43	1.085941
C23	H42	1.096855
C24	H44	1.082502
C24	C26	1.385257
C25	C29	1.388781
C25	C30	1.496053
C25	C26	1.403012
C26	C35	1.500725
C27	C29	1.384750
C27	H45	1.082086
C29	H47	1.083068
C31	C34	1.384791
C32	C34	1.383835
C33	H48	1.093075
C33	H49	1.089536
C33	C36	1.520311
C35	H50	1.089828
C35	H51	1.088604
C35	H52	1.088830
C36	H55	1.089375
C36	H54	1.088707
C36	H53	1.089548

Total SCF energy

	Value	Units
Total Energy	-2672.97118643	Eh
Nuclear Repulsion	4098.65059325	Eh
Electronic Energy	-6771.62177968	Eh
One Electron Energy	-11827.42207650	Eh
Two Electron Energy	5055.80029682	Eh
Potential Energy	-5337.94411366	Eh
Kinetic Energy	2664.97292724	Eh
Virial Ratio	2.00300125
Dispersion correction	-0.028892937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	100.50126	-98.98964	1.51162
y	-20.85815	20.07038	-0.78777
z	-8.43788	8.84564	0.40776
μ [Debye]			4.45494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.97118643	Eh
Final Single Point Energy	-2673.00007936
Nuclear Repulsion	4098.65059325	Eh
Dispersion correction	-0.028892937	Eh

Report data

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