Isocycloseram_CONF42_water

Title:	Isocycloseram_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348294
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_CONF42_water
Cl	-5.918127	-0.410564	3.497543
Cl	-7.321884	-0.897111	-1.628229
F	-3.539183	3.510708	0.999916
F	-2.177322	3.820649	-0.639042
F	-4.256607	3.438397	-1.028232
F	-7.544818	-1.226432	1.239088
O	-2.644754	1.336114	-1.656866
O	8.659087	-1.261656	1.204269
O	6.742133	-2.710301	-1.263908
O	5.635648	0.138606	-0.749834
N	-1.330966	0.966726	-1.801635
N	5.082935	-1.394777	0.804031
N	8.421989	-1.685952	-0.105241
C	-2.949951	1.607726	-0.287067
C	-1.670901	1.242640	0.475821
C	-0.762326	0.914525	-0.662890
C	-4.186090	0.836261	0.124168
C	-3.234741	3.112869	-0.236130
C	0.641808	0.538595	-0.522448
C	6.424328	-1.847118	1.017031
C	-5.077109	0.384035	-0.840875
C	-4.445101	0.604068	1.469619
C	7.379316	-0.884808	1.712414
C	1.404967	0.189921	-1.638559
C	3.327260	-0.146015	-0.256975
C	2.744759	-0.148392	-1.533938
C	1.234287	0.524550	0.735276
C	7.178241	-2.149531	-0.271330
C	2.569011	0.175455	0.861369
C	4.779557	-0.445900	-0.096890
C	-5.580497	-0.093559	1.842880
C	-6.208723	-0.313648	-0.456930
C	9.604534	-2.050207	-0.842995
C	-6.462021	-0.552223	0.880976
C	3.507115	-0.524425	-2.770920
C	10.307588	-3.278648	-0.293565
H	-1.803788	0.371112	1.118921
H	-1.276907	2.042079	1.104920
H	6.362703	-2.785306	1.574272
H	-4.901876	0.552513	-1.893638
H	-3.764942	0.943001	2.239895
H	7.159092	0.157808	1.470532
H	7.410395	-1.005848	2.792509
H	0.943452	0.177117	-2.617810
H	0.670969	0.785429	1.621188
H	4.337514	-1.884607	1.273955
H	3.021873	0.176346	1.844428
H	9.281336	-2.217064	-1.869384
H	10.273554	-1.189597	-0.861307
H	4.160700	0.283094	-3.101137
H	4.130094	-1.406100	-2.618126
H	2.819378	-0.742301	-3.586267
H	9.644518	-4.143967	-0.292240
H	10.672823	-3.120265	0.720359
H	11.166311	-3.514308	-0.921518

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	1.718254
Cl2	C32	1.717992
F3	C18	1.333706
F4	C18	1.334701
F5	C18	1.333268
F6	C34	1.324859
O7	C14	1.429429
O7	N11	1.372386
O8	C23	1.427599
O8	N13	1.396803
O9	C28	1.220600
O10	C30	1.225102
N11	C16	1.273898
N12	C30	1.343155
N12	H46	1.008174
N12	C20	1.431543
N13	C28	1.337685
N13	C33	1.440616
C14	C18	1.532695
C14	C15	1.533380
C14	C17	1.514038
C15	H38	1.090917
C15	C16	1.493262
C15	H37	1.091237
C16	C19	1.460356
C17	C22	1.389690
C17	C21	1.389148
C19	C24	1.396313
C19	C27	1.390359
C20	C28	1.523060
C20	H39	1.092937
C20	C23	1.523680
C21	C32	1.383736
C21	H40	1.080464
C22	H41	1.082043
C22	C31	1.383883
C23	H43	1.087300
C23	H42	1.092728
C24	H44	1.082632
C24	C26	1.385801
C25	C29	1.388876
C25	C30	1.491551
C25	C26	1.403548
C26	C35	1.500904
C27	C29	1.385372
C27	H45	1.081769
C29	H47	1.082354
C31	C34	1.383010
C32	C34	1.382415
C33	C36	1.518297
C33	H48	1.088932
C33	H49	1.090217
C35	H50	1.090093
C35	H52	1.088689
C35	H51	1.090321
C36	H53	1.090156
C36	H55	1.089617
C36	H54	1.089277

Solvation input


CPCM Dielectric	-0.06999368Eh
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	-2672.99805222	Eh
Nuclear Repulsion	4094.98907148	Eh
Electronic Energy	-6767.98712370	Eh
One Electron Energy	-11821.08955634	Eh
Two Electron Energy	5053.10243265	Eh
Potential Energy	-5337.89519342	Eh
Kinetic Energy	2664.89714120	Eh
Virial Ratio	2.00303986
Dispersion correction	-0.029537749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.89200	-108.41475	1.47725
y	-23.07708	22.15996	-0.91712
z	-4.98095	8.98227	4.00132
μ [Debye]			11.08932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.99805222	Eh
Final Single Point Energy	-2673.02758996
CPCM Dielectric	-0.06999368	Eh
Nuclear Repulsion	4094.98907148	Eh
Dispersion correction	-0.029537749	Eh

Report data

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