Isocycloseram_CONF6_gas

Title:	Isocycloseram_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348362
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_CONF6_gas
Cl	-5.891711	-1.766365	2.206788
Cl	-6.445774	-0.289561	-2.897753
F	-3.774227	2.857584	2.139808
F	-2.375390	4.076832	1.048434
F	-4.363167	3.766541	0.276693
F	-7.015909	-1.772276	-0.471839
O	-2.436214	2.426455	-1.115989
O	8.413381	-2.565415	-0.410916
O	5.705826	-3.618133	1.443916
O	5.843667	0.952911	-0.469506
N	-1.112245	2.186994	-1.316003
N	5.220746	-1.081959	0.254007
N	7.618297	-3.533947	0.187536
C	-2.857942	1.943706	0.158695
C	-1.586791	1.356181	0.793445
C	-0.601288	1.609015	-0.307618
C	-3.980480	0.940780	-0.016935
C	-3.354468	3.182926	0.912013
C	0.810554	1.237158	-0.274425
C	6.559397	-1.526601	0.496780
C	-4.626072	0.817448	-1.239180
C	-4.372901	0.143657	1.052012
C	7.516737	-1.493955	-0.687210
C	1.646876	1.538620	-1.350410
C	3.508958	0.530341	-0.238939
C	2.991839	1.209028	-1.353431
C	1.342433	0.578520	0.826606
C	6.546297	-3.019585	0.809362
C	2.680859	0.223883	0.833472
C	4.959815	0.176520	-0.167603
C	-5.398743	-0.771844	0.898519
C	-5.647870	-0.105567	-1.390826
C	8.212352	-4.831762	0.332660
C	-6.038289	-0.895770	-0.323818
C	3.835007	1.573062	-2.540851
C	9.426388	-4.841845	1.250033
H	-1.686617	0.289675	1.001757
H	-1.287478	1.842189	1.724186
H	7.001829	-0.997533	1.351695
H	-4.335680	1.423422	-2.084461
H	-3.888801	0.216101	2.016328
H	6.974565	-1.670692	-1.623693
H	8.103868	-0.584177	-0.768912
H	1.227664	2.048745	-2.208090
H	0.726703	0.336480	1.683202
H	4.472357	-1.712062	0.498781
H	3.086450	-0.273857	1.705688
H	7.424708	-5.473667	0.725951
H	8.471898	-5.206158	-0.659672
H	4.416067	0.726429	-2.905887
H	3.207731	1.922310	-3.359236
H	4.544511	2.360662	-2.293883
H	9.818037	-5.855304	1.332367
H	9.163037	-4.501162	2.250881
H	10.223957	-4.206587	0.868394

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	1.715709
Cl2	C32	1.715032
F3	C18	1.337732
F4	C18	1.332769
F5	C18	1.327295
F6	C34	1.321330
O7	C14	1.426787
O7	N11	1.360236
O8	N13	1.388653
O8	C23	1.424196
O9	C28	1.211326
O10	C30	1.214546
N11	C16	1.269637
N12	C20	1.431304
N12	C30	1.352631
N12	H46	1.008479
N13	C33	1.434673
N13	C28	1.341797
C14	C18	1.532871
C14	C15	1.537504
C14	C17	1.515519
C15	H38	1.091820
C15	C16	1.499160
C15	H37	1.091235
C16	C19	1.460369
C17	C21	1.387762
C17	C22	1.389981
C19	C24	1.395728
C19	C27	1.388873
C20	C23	1.522957
C20	H39	1.098426
C20	C28	1.525412
C21	C32	1.385289
C21	H40	1.079830
C22	H41	1.081437
C22	C31	1.383493
C23	H43	1.085861
C23	H42	1.096443
C24	H44	1.082396
C24	C26	1.384762
C25	C29	1.389147
C25	C30	1.495080
C25	C26	1.403610
C26	C35	1.501139
C27	C29	1.384629
C27	H45	1.082342
C29	H47	1.083056
C31	C34	1.385094
C32	C34	1.383963
C33	H48	1.089543
C33	H49	1.091906
C33	C36	1.521696
C35	H50	1.089802
C35	H51	1.088670
C35	H52	1.088441
C36	H55	1.088723
C36	H53	1.089618
C36	H54	1.089548

Total SCF energy

	Value	Units
Total Energy	-2672.97201750	Eh
Nuclear Repulsion	4077.42984168	Eh
Electronic Energy	-6750.40185918	Eh
One Electron Energy	-11785.00910558	Eh
Two Electron Energy	5034.60724640	Eh
Potential Energy	-5337.94768262	Eh
Kinetic Energy	2664.97566512	Eh
Virial Ratio	2.00300053
Dispersion correction	-0.028727384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	105.74289	-104.27334	1.46955
y	-23.54777	22.45355	-1.09421
z	-2.39316	2.78277	0.38961
μ [Debye]			4.76115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.9720175	Eh
Final Single Point Energy	-2673.00074489
Nuclear Repulsion	4077.42984168	Eh
Dispersion correction	-0.028727384	Eh

Report data

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