bicyclopyrone_CONF837_water

Title:	bicyclopyrone_CONF837_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376952
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_CONF837_water
F	-5.157670	-1.576416	-1.404422
F	-4.596761	-3.196421	-0.101818
F	-4.997355	-1.245031	0.713346
O	0.861883	-0.824070	1.666041
O	3.463582	0.463850	-2.042707
O	1.023618	0.295972	-2.355736
O	-0.321795	2.275131	-0.406496
O	0.998197	4.302509	1.136457
N	-2.808366	-0.205635	-0.667113
C	3.235137	-0.786790	1.834866
C	4.516973	-0.065564	0.007820
C	4.185846	0.338984	1.439916
C	3.956788	-2.053252	1.315143
C	4.845385	-1.569489	0.153637
C	1.925851	-0.621401	1.100781
C	3.286073	0.075052	-0.819344
C	2.023660	-0.228703	-0.306347
C	0.892003	-0.121351	-1.194412
C	-0.471751	-0.602841	-0.828108
C	-1.579840	0.250338	-0.845396
C	-0.682682	-1.955885	-0.628245
C	-1.437934	1.735055	-1.064298
C	-1.974317	-2.430325	-0.456969
C	-2.997182	-1.504024	-0.488489
C	-4.440559	-1.889482	-0.318133
C	-0.498961	2.372832	0.994988
C	0.736062	2.995825	1.600373
C	0.167931	5.286514	1.714234
H	3.030652	-0.834868	2.903981
H	5.329971	0.500776	-0.445536
H	3.744026	1.333832	1.520431
H	5.086893	0.317946	2.054780
H	4.562251	-2.472194	2.118329
H	3.256098	-2.831295	1.010530
H	4.684029	-2.125575	-0.769522
H	5.902044	-1.663802	0.403085
H	0.151039	-2.646270	-0.620075
H	-1.314875	1.936861	-2.131497
H	-2.366922	2.223524	-0.749440
H	-2.151076	-3.485223	-0.306150
H	-0.648049	1.388607	1.452880
H	-1.395871	2.963368	1.221487
H	0.629811	2.974908	2.692726
H	1.613344	2.392105	1.350644
H	-0.887774	5.168794	1.446730
H	0.242356	5.287910	2.808423
H	0.499926	6.257348	1.346467
H	2.553018	0.501197	-2.478595

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	1.338761
F2	C25	1.333897
F3	C25	1.337643
O4	C15	1.221729
O5	C16	1.295874
O5	H48	1.010208
O6	C18	1.241030
O7	C26	1.416012
O7	C22	1.403621
O8	C27	1.411154
O8	C28	1.411182
N9	C24	1.324150
N9	C20	1.322487
C10	C15	1.510121
C10	C13	1.547520
C10	H29	1.089556
C10	C12	1.525516
C11	C12	1.524534
C11	C16	1.489660
C11	H30	1.089605
C11	C14	1.546256
C12	H31	1.091517
C12	H32	1.091048
C13	H33	1.089590
C13	H34	1.090462
C13	C14	1.540366
C14	H35	1.089720
C14	H36	1.089792
C15	C17	1.464168
C16	C17	1.396109
C17	C18	1.442509
C18	C19	1.491924
C19	C21	1.383895
C19	C20	1.398597
C20	C22	1.507461
C21	H37	1.082492
C21	C23	1.386633
C22	H38	1.093061
C22	H39	1.095790
C23	C24	1.380319
C23	H40	1.080185
C24	C25	1.503641
C26	C27	1.509931
C26	H41	1.095715
C26	H42	1.097489
C27	H44	1.093831
C27	H43	1.097708
C28	H46	1.096718
C28	H45	1.095413
C28	H47	1.089950

Solvation input


CPCM Dielectric	-0.04849660Eh
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	-1466.65753232	Eh
Nuclear Repulsion	2842.89909971	Eh
Electronic Energy	-4309.55663203	Eh
One Electron Energy	-7664.84236107	Eh
Two Electron Energy	3355.28572904	Eh
Potential Energy	-2927.47894490	Eh
Kinetic Energy	1460.82141258	Eh
Virial Ratio	2.00399509
Dispersion correction	-0.027081361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.33141	-41.07208	3.25933
y	21.99648	-22.90016	-0.90368
z	14.73153	-13.56123	1.17030
μ [Debye]			9.09718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65753232	Eh
Final Single Point Energy	-1466.68461368
CPCM Dielectric	-0.0484966	Eh
Nuclear Repulsion	2842.89909971	Eh
Dispersion correction	-0.027081361	Eh

Report data

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