Isocycloseram_CONF28_gas

Title:	Isocycloseram_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348369
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_CONF28_gas
Cl	-5.969649	1.005333	3.553041
Cl	-6.828549	-1.968586	-0.799932
F	-2.399637	3.515176	-1.868312
F	-4.433586	2.825564	-2.050335
F	-3.762072	3.740109	-0.218611
F	-7.251597	-1.012647	1.905767
O	-2.596895	0.805372	-1.838930
O	8.879141	-1.539128	0.456347
O	6.307842	-3.791321	-0.002918
O	5.344307	0.866800	1.319827
N	-1.278562	0.466511	-1.783088
N	5.318975	-1.175048	0.383392
N	8.349443	-2.757514	0.061183
C	-2.983365	1.552782	-0.685133
C	-1.709893	1.636171	0.169005
C	-0.749436	0.899525	-0.713205
C	-4.146213	0.868615	0.004833
C	-3.404395	2.927315	-1.218515
C	0.657530	0.672070	-0.395211
C	6.608096	-1.531255	0.894448
C	-4.874037	-0.112323	-0.654492
C	-4.491512	1.223912	1.303327
C	7.768645	-0.644074	0.469117
C	1.510533	0.063800	-1.312825
C	3.341342	0.212495	0.225430
C	2.847871	-0.177239	-1.029444
C	1.171933	1.079145	0.831489
C	7.032165	-2.859575	0.273285
C	2.503053	0.859413	1.126750
C	4.753003	0.016501	0.684723
C	-5.541646	0.590023	1.944456
C	-5.924716	-0.744212	-0.009421
C	9.262785	-3.690828	-0.531723
C	-6.257690	-0.397643	1.288692
C	3.696927	-0.804084	-2.102799
C	9.792513	-3.226436	-1.879605
H	-1.827349	1.135211	1.131522
H	-1.373577	2.654677	0.372727
H	6.590964	-1.636142	1.988001
H	-4.625105	-0.406228	-1.663460
H	-3.947656	1.988263	1.841616
H	7.588318	-0.232342	-0.531433
H	8.000441	0.160146	1.161108
H	1.118264	-0.219913	-2.281273
H	0.543955	1.571811	1.562325
H	4.751675	-1.937164	0.043197
H	2.905270	1.191234	2.074153
H	10.084216	-3.877019	0.165217
H	8.706334	-4.622431	-0.631724
H	4.707145	-0.400442	-2.124460
H	3.780710	-1.886587	-1.983841
H	3.250768	-0.632108	-3.080880
H	10.470327	-3.974977	-2.289237
H	10.342928	-2.291038	-1.791731
H	8.978888	-3.083556	-2.590452

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	1.715580
Cl2	C32	1.714909
F3	C18	1.333175
F4	C18	1.327220
F5	C18	1.337301
F6	C34	1.321689
O7	N11	1.362331
O7	C14	1.428016
O8	C23	1.426354
O8	N13	1.386073
O9	C28	1.212057
O10	C30	1.214910
N11	C16	1.269695
N12	C20	1.431745
N12	C30	1.353113
N12	H46	1.009150
N13	C33	1.434157
N13	C28	1.338142
C14	C15	1.535655
C14	C18	1.533331
C14	C17	1.515372
C15	C16	1.497805
C15	H38	1.091772
C15	H37	1.091419
C16	C19	1.460277
C17	C21	1.388048
C17	C22	1.389804
C19	C24	1.392703
C19	C27	1.391084
C20	C23	1.521470
C20	C28	1.526470
C20	H39	1.098705
C21	C32	1.385398
C21	H40	1.079983
C22	H41	1.081558
C22	C31	1.384068
C23	H43	1.085979
C23	H42	1.096878
C24	H44	1.082709
C24	C26	1.388120
C25	C29	1.390543
C25	C26	1.403608
C25	C30	1.497381
C26	C35	1.505298
C27	C29	1.381065
C27	H45	1.082219
C29	H47	1.081414
C31	C34	1.385002
C32	C34	1.384225
C33	H48	1.093225
C33	C36	1.520874
C33	H49	1.089735
C35	H50	1.088088
C35	H52	1.088704
C35	H51	1.092238
C36	H54	1.088875
C36	H53	1.089745
C36	H55	1.089818

Total SCF energy

	Value	Units
Total Energy	-2672.97048479	Eh
Nuclear Repulsion	4078.67823270	Eh
Electronic Energy	-6751.64871749	Eh
One Electron Energy	-11787.43916363	Eh
Two Electron Energy	5035.79044615	Eh
Potential Energy	-5337.93502876	Eh
Kinetic Energy	2664.96454397	Eh
Virial Ratio	2.00300415
Dispersion correction	-0.029159538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.16652	-107.48134	1.68518
y	-22.56373	22.39406	-0.16967
z	-9.96000	10.06023	0.10023
μ [Debye]			4.31257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.97048479	Eh
Final Single Point Energy	-2672.99964432
Nuclear Repulsion	4078.6782327	Eh
Dispersion correction	-0.029159538	Eh

Report data

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