Isocycloseram_CONF17_gas

Title:	Isocycloseram_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348376
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_CONF17_gas
Cl	-5.875324	0.974821	3.592051
Cl	-6.801144	-1.940255	-0.787033
F	-4.415613	2.848756	-2.011380
F	-3.716939	3.746080	-0.181164
F	-2.379767	3.538524	-1.853878
F	-7.185831	-1.017089	1.935791
O	-2.569961	0.825676	-1.841427
O	8.787761	-1.811053	-0.439517
O	6.096638	-3.907566	0.076105
O	5.587391	0.926473	0.849172
N	-1.251459	0.487346	-1.804205
N	5.308948	-1.186266	0.133162
N	8.134355	-3.033417	-0.496012
C	-2.942600	1.565633	-0.678310
C	-1.656967	1.649707	0.157677
C	-0.707821	0.916541	-0.739989
C	-4.095762	0.874382	0.020759
C	-3.373850	2.943456	-1.194693
C	0.704027	0.684705	-0.447737
C	6.660395	-1.551652	0.432468
C	-4.836513	-0.094704	-0.641987
C	-4.423018	1.214334	1.327827
C	7.741409	-0.845260	-0.371649
C	1.266180	1.191990	0.719428
C	3.398237	0.272410	0.158084
C	2.607119	1.013352	1.041851
C	1.510442	-0.039053	-1.323229
C	6.893337	-2.997679	0.006563
C	2.837815	-0.243579	-1.010524
C	4.852795	0.057119	0.425810
C	-5.468199	0.577049	1.973670
C	-5.881692	-0.730380	0.007905
C	8.903368	-4.143983	-0.977220
C	-6.196671	-0.398981	1.314464
C	3.136827	1.604703	2.315723
C	9.268074	-4.018993	-2.447363
H	-1.756619	1.145875	1.120716
H	-1.322911	2.669498	0.358653
H	6.868992	-1.462919	1.507472
H	-4.602331	-0.376241	-1.657964
H	-3.869307	1.969747	1.868638
H	7.370484	-0.599554	-1.373907
H	8.144076	0.046276	0.100632
H	0.649902	1.751713	1.413063
H	1.097156	-0.435379	-2.240183
H	4.656160	-1.947421	0.013824
H	3.459275	-0.793846	-1.705615
H	9.801726	-4.248867	-0.362815
H	8.286904	-5.025242	-0.802315
H	2.318571	1.968348	2.935879
H	3.699913	0.880428	2.902987
H	3.808288	2.437819	2.115731
H	9.874405	-3.134044	-2.633953
H	8.374564	-3.962114	-3.067856
H	9.843000	-4.889491	-2.761468

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	1.715555
Cl2	C32	1.714968
F3	C18	1.327108
F4	C18	1.337594
F5	C18	1.332979
F6	C34	1.321568
O7	N11	1.361727
O7	C14	1.428019
O8	N13	1.387193
O8	C23	1.425558
O9	C28	1.211388
O10	C30	1.214349
N11	C16	1.269766
N12	C30	1.356365
N12	H46	1.009817
N12	C20	1.431607
N13	C28	1.339397
N13	C33	1.433980
C14	C15	1.535837
C14	C18	1.533305
C14	C17	1.515357
C15	C16	1.498070
C15	H38	1.091768
C15	H37	1.091431
C16	C19	1.460299
C17	C21	1.388190
C17	C22	1.389637
C19	C27	1.393060
C19	C24	1.391269
C20	H39	1.098645
C20	C28	1.525336
C20	C23	1.521245
C21	C32	1.385223
C21	H40	1.079960
C22	H41	1.081537
C22	C31	1.384070
C23	H42	1.096576
C23	H43	1.086290
C24	H44	1.083613
C24	C26	1.390678
C25	C26	1.398537
C25	C30	1.494579
C25	C29	1.394977
C26	C35	1.501012
C27	H45	1.081057
C27	C29	1.378961
C29	H47	1.082662
C31	C34	1.384868
C32	C34	1.384245
C33	C36	1.519853
C33	H49	1.089604
C33	H48	1.093408
C35	H50	1.089208
C35	H52	1.088549
C35	H51	1.089275
C36	H53	1.088847
C36	H55	1.089481
C36	H54	1.089315

Total SCF energy

	Value	Units
Total Energy	-2672.97250356	Eh
Nuclear Repulsion	4074.69823222	Eh
Electronic Energy	-6747.67073578	Eh
One Electron Energy	-11779.51438359	Eh
Two Electron Energy	5031.84364781	Eh
Potential Energy	-5337.94258151	Eh
Kinetic Energy	2664.97007796	Eh
Virial Ratio	2.00300282
Dispersion correction	-0.028676133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	105.88430	-104.32045	1.56386
y	-20.43488	20.32707	-0.10781
z	-4.09245	4.41327	0.32082
μ [Debye]			4.06704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.97250356	Eh
Final Single Point Energy	-2673.00117969
Nuclear Repulsion	4074.69823222	Eh
Dispersion correction	-0.028676133	Eh

Report data

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