bicyclopyrone_CONF773_water

Title:	bicyclopyrone_CONF773_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376961
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF773_water
F	-4.822947	-3.054925	-0.491622
F	-4.569589	-1.895914	1.303055
F	-5.281542	-0.953516	-0.492496
O	0.872119	-1.514884	1.300679
O	3.407311	0.644369	-2.025172
O	1.061445	0.003933	-2.560307
O	-0.076486	1.962068	-0.497792
O	-0.467970	4.163962	1.468797
N	-2.563825	-0.401137	0.090348
C	3.145481	-0.943448	1.723956
C	4.379176	0.183155	0.080507
C	3.883686	0.372774	1.509247
C	4.142501	-1.991389	1.171847
C	4.980607	-1.242315	0.118059
C	1.885633	-0.968645	0.889533
C	3.205914	0.164250	-0.835357
C	1.982704	-0.367443	-0.438988
C	0.888774	-0.334256	-1.381390
C	-0.487874	-0.771144	-1.001482
C	-1.332374	-0.011928	-0.183343
C	-0.978644	-1.941165	-1.549756
C	-0.889532	1.285580	0.429058
C	-2.269024	-2.353230	-1.246698
C	-3.011118	-1.543064	-0.414419
C	-4.425623	-1.869992	-0.025254
C	0.907300	2.824024	0.036517
C	0.392998	4.207557	0.354270
C	-1.093919	5.400662	1.717252
H	2.877876	-1.136913	2.762462
H	5.095526	0.932375	-0.255686
H	3.255152	1.255470	1.638008
H	4.729678	0.456318	2.193172
H	4.772933	-2.343614	1.987831
H	3.637806	-2.866930	0.762753
H	4.969822	-1.725678	-0.858657
H	6.023355	-1.166540	0.425646
H	-0.358703	-2.546723	-2.197990
H	-1.776185	1.863360	0.703791
H	-0.342541	1.074806	1.357963
H	-2.659112	-3.270746	-1.662187
H	1.682439	2.921821	-0.726930
H	1.376334	2.378136	0.922688
H	1.256174	4.858719	0.552281
H	-0.122692	4.620423	-0.523635
H	-1.713642	5.722607	0.872601
H	-1.734986	5.284522	2.590459
H	-0.367961	6.194933	1.925686
H	2.562130	0.506632	-2.550087

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.333953
F2	C25	1.336339
F3	C25	1.338223
O4	C15	1.222550
O5	C16	1.298744
O5	H48	1.004409
O6	C18	1.238561
O7	C22	1.406318
O7	C26	1.412901
O8	C28	1.408179
O8	C27	1.409020
N9	C20	1.320175
N9	C24	1.326219
C10	C13	1.548242
C10	C15	1.511328
C10	H29	1.089741
C10	C12	1.524299
C11	C16	1.488525
C11	C12	1.524062
C11	H30	1.089731
C11	C14	1.547609
C12	H31	1.091232
C12	H32	1.091071
C13	H34	1.090251
C13	H33	1.089650
C13	C14	1.540780
C14	H35	1.089830
C14	H36	1.089805
C15	C17	1.461450
C16	C17	1.391420
C17	C18	1.444267
C18	C19	1.493439
C19	C20	1.399622
C19	C21	1.382175
C20	C22	1.501556
C21	H37	1.082236
C21	C23	1.388064
C22	H38	1.093372
C22	H39	1.098403
C23	H40	1.080109
C23	C24	1.378318
C24	C25	1.503049
C26	H41	1.092363
C26	H42	1.097319
C26	C27	1.509847
C27	H44	1.098686
C27	H43	1.099224
C28	H45	1.095966
C28	H46	1.089470
C28	H47	1.096050

Solvation input


CPCM Dielectric	-0.04928982Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65677432	Eh
Nuclear Repulsion	2835.40369865	Eh
Electronic Energy	-4302.06047297	Eh
One Electron Energy	-7650.22620408	Eh
Two Electron Energy	3348.16573112	Eh
Potential Energy	-2927.50143166	Eh
Kinetic Energy	1460.84465734	Eh
Virial Ratio	2.00397860
Dispersion correction	-0.026928479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.59755	-41.26567	4.33188
y	27.50828	-26.48759	1.02068
z	9.30911	-9.24674	0.06237
μ [Debye]			11.31338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65677432	Eh
Final Single Point Energy	-1466.68370279
CPCM Dielectric	-0.04928982	Eh
Nuclear Repulsion	2835.40369865	Eh
Dispersion correction	-0.026928479	Eh

Report data

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