Isocycloseram_CONF26_gas

Title:	Isocycloseram_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348371
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_CONF26_gas
Cl	-6.966819	-1.378991	-1.669225
Cl	-6.183487	0.155461	3.389532
F	-4.385203	3.317794	-1.401969
F	-3.762514	3.672352	0.629999
F	-2.360588	3.919087	-0.986481
F	-7.508838	-1.177204	1.172773
O	-2.548877	1.291740	-1.710551
O	8.943881	-1.466480	-0.058888
O	6.420709	-3.804750	-0.260097
O	5.424330	0.804447	1.191485
N	-1.236046	0.934122	-1.716751
N	5.382534	-1.175732	0.135973
N	8.402059	-2.677984	-0.471120
C	-2.963811	1.704842	-0.408796
C	-1.710072	1.548758	0.465684
C	-0.730234	1.058795	-0.558781
C	-4.161022	0.887106	0.028189
C	-3.376224	3.175949	-0.551282
C	0.672419	0.743085	-0.296019
C	6.712926	-1.511721	0.548743
C	-4.554009	0.877077	1.360702
C	-4.907380	0.192284	-0.913978
C	7.821542	-0.596380	0.048988
C	1.475058	0.183976	-1.288327
C	3.371557	0.188502	0.176434
C	2.816404	-0.106220	-1.078756
C	1.240204	1.028839	0.941140
C	7.123802	-2.833626	-0.090062
C	2.579446	0.769823	1.160859
C	4.809755	-0.017794	0.542466
C	-6.034037	-0.509941	-0.521933
C	-5.683036	0.176409	1.748777
C	9.345688	-3.682443	-0.871048
C	-6.426904	-0.513298	0.805829
C	3.603507	-0.681986	-2.225199
C	10.264686	-4.132878	0.254978
H	-1.847561	0.815902	1.262704
H	-1.379585	2.477749	0.934260
H	6.776279	-1.619794	1.640351
H	-3.995920	1.412881	2.116575
H	-4.620862	0.184091	-1.955324
H	7.557658	-0.176135	-0.929107
H	8.087993	0.203573	0.733602
H	1.039276	-0.020337	-2.258032
H	0.652287	1.473021	1.733876
H	4.809847	-1.937418	-0.194691
H	3.025768	1.026256	2.111900
H	8.748170	-4.516071	-1.239070
H	9.923038	-3.298923	-1.714589
H	4.609279	-0.271774	-2.288614
H	3.698712	-1.767685	-2.155661
H	3.101016	-0.473513	-3.167872
H	10.936709	-4.910690	-0.106214
H	9.692230	-4.544051	1.085755
H	10.874739	-3.312665	0.629122

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	1.715112
Cl2	C32	1.715508
F3	C18	1.327338
F4	C18	1.338305
F5	C18	1.331604
F6	C34	1.321363
O7	C14	1.427372
O7	N11	1.360682
O8	C23	1.424204
O8	N13	1.389694
O9	C28	1.210923
O10	C30	1.214499
N11	C16	1.269757
N12	C20	1.432903
N12	C30	1.354302
N12	H46	1.008699
N13	C33	1.435032
N13	C28	1.342896
C14	C17	1.514253
C14	C15	1.536535
C14	C18	1.534452
C15	H38	1.091700
C15	C16	1.499892
C15	H37	1.091431
C16	C19	1.461558
C17	C21	1.389291
C17	C22	1.388347
C19	C24	1.393380
C19	C27	1.390898
C20	C23	1.522049
C20	C28	1.524573
C20	H39	1.098773
C21	C32	1.384283
C21	H40	1.081616
C22	H41	1.080075
C22	C31	1.384260
C23	H43	1.086102
C23	H42	1.096773
C24	H44	1.082579
C24	C26	1.388288
C25	C29	1.390851
C25	C30	1.498316
C25	C26	1.403766
C26	C35	1.505114
C27	C29	1.381642
C27	H45	1.082301
C29	H47	1.081407
C31	C34	1.384669
C32	C34	1.384986
C33	H48	1.089681
C33	H49	1.091779
C33	C36	1.521638
C35	H50	1.088059
C35	H52	1.088389
C35	H51	1.092081
C36	H55	1.088530
C36	H53	1.089526
C36	H54	1.089477

Total SCF energy

	Value	Units
Total Energy	-2672.97012649	Eh
Nuclear Repulsion	4066.43493911	Eh
Electronic Energy	-6739.40506560	Eh
One Electron Energy	-11762.98676888	Eh
Two Electron Energy	5023.58170329	Eh
Potential Energy	-5337.92758023	Eh
Kinetic Energy	2664.95745374	Eh
Virial Ratio	2.00300668
Dispersion correction	-0.029033202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	111.38154	-109.72298	1.65856
y	-25.62426	25.19426	-0.43000
z	-5.21903	5.47852	0.25949
μ [Debye]			4.40476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.97012649	Eh
Final Single Point Energy	-2672.99915969
Nuclear Repulsion	4066.43493911	Eh
Dispersion correction	-0.029033202	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License