Isocycloseram_CONF7_water

Title:	Isocycloseram_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348279
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_CONF7_water
Cl	-5.965605	-1.775751	2.178989
Cl	-6.880305	0.065585	-2.746804
F	-2.244835	3.960219	0.895260
F	-4.255268	3.726586	0.170254
F	-3.680277	2.845382	2.047611
F	-7.333778	-1.515540	-0.362008
O	-2.421695	2.267164	-1.219987
O	8.400060	-2.592350	-0.534503
O	5.806929	-3.668603	1.461449
O	5.870007	1.061551	0.019611
N	-1.067557	2.096979	-1.369752
N	5.255932	-1.088316	0.275648
N	7.613994	-3.567918	0.069298
C	-2.850629	1.823455	0.068474
C	-1.607852	1.172342	0.686779
C	-0.583006	1.515610	-0.345030
C	-4.047307	0.907731	-0.067921
C	-3.262893	3.103185	0.807774
C	0.837924	1.192642	-0.244060
C	6.595276	-1.557682	0.490413
C	-4.814319	0.918553	-1.225798
C	-4.397585	0.078192	0.990546
C	7.524578	-1.477478	-0.713328
C	1.739170	1.597159	-1.231017
C	3.541789	0.548435	-0.060784
C	3.090835	1.297837	-1.158013
C	1.306471	0.461385	0.842086
C	6.598944	-3.051831	0.765544
C	2.649951	0.134717	0.920980
C	4.989192	0.210995	0.081286
C	-5.508967	-0.738377	0.887677
C	-5.919850	0.090837	-1.321850
C	8.237233	-4.859236	0.210628
C	-6.270774	-0.730743	-0.266899
C	4.007504	1.759209	-2.252495
C	9.426878	-4.853631	1.153674
H	-1.710555	0.088766	0.771778
H	-1.347035	1.544893	1.677931
H	7.043606	-1.061053	1.359083
H	-4.561782	1.553963	-2.062641
H	-3.808085	0.046828	1.897205
H	6.960823	-1.577835	-1.646173
H	8.143809	-0.585369	-0.747692
H	1.380495	2.159450	-2.083884
H	0.636888	0.133693	1.626158
H	4.495407	-1.750638	0.331097
H	3.002558	-0.436399	1.770420
H	7.460950	-5.532245	0.571159
H	8.523197	-5.209396	-0.781572
H	3.432333	2.089728	-3.114898
H	4.625978	2.596610	-1.931306
H	4.678405	0.968410	-2.586668
H	9.823879	-5.864823	1.237295
H	9.137778	-4.520758	2.150583
H	10.229736	-4.211937	0.792748

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	1.718182
Cl2	C32	1.718606
F3	C18	1.333643
F4	C18	1.334117
F5	C18	1.333367
F6	C34	1.324738
O7	N11	1.372983
O7	C14	1.428634
O8	N13	1.390758
O8	C23	1.428771
O9	C28	1.221466
O10	C30	1.226003
N11	C16	1.273905
N12	C20	1.435364
N12	C30	1.340573
N12	H46	1.010021
N13	C33	1.440799
N13	C28	1.334703
C14	C15	1.533214
C14	C18	1.534352
C14	C17	1.513008
C15	H38	1.090505
C15	C16	1.494246
C15	H37	1.091746
C16	C19	1.460666
C17	C21	1.388922
C17	C22	1.389670
C19	C24	1.396411
C19	C27	1.390678
C20	C23	1.522835
C20	H39	1.096461
C20	C28	1.519273
C21	C32	1.384391
C21	H40	1.080660
C22	H41	1.081908
C22	C31	1.382945
C23	H43	1.086502
C23	H42	1.094573
C24	H44	1.082682
C24	C26	1.386334
C25	C29	1.389388
C25	C30	1.492992
C25	C26	1.403166
C26	C35	1.500346
C27	C29	1.384874
C27	H45	1.081893
C29	H47	1.082614
C31	C34	1.383277
C32	C34	1.382412
C33	H48	1.088825
C33	H49	1.090343
C33	C36	1.518098
C35	H51	1.089455
C35	H50	1.088027
C35	H52	1.089561
C36	H55	1.089321
C36	H53	1.089546
C36	H54	1.090051

Solvation input


CPCM Dielectric	-0.05748457Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2672.99758544	Eh
Nuclear Repulsion	4071.06998088	Eh
Electronic Energy	-6744.06756632	Eh
One Electron Energy	-11771.97098812	Eh
Two Electron Energy	5027.90342181	Eh
Potential Energy	-5337.88543754	Eh
Kinetic Energy	2664.88785210	Eh
Virial Ratio	2.00304318
Dispersion correction	-0.028895382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	107.23792	-105.35853	1.87938
y	-24.53125	22.53164	-1.99961
z	-2.53609	3.02330	0.48722
μ [Debye]			7.08423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99758544	Eh
Final Single Point Energy	-2673.02648082
CPCM Dielectric	-0.05748457	Eh
Nuclear Repulsion	4071.06998088	Eh
Dispersion correction	-0.028895382	Eh

Report data

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