bicyclopyrone_CONF744_water

Title:	bicyclopyrone_CONF744_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376963
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_CONF744_water
F	-4.999055	-2.830540	-0.901780
F	-4.545471	-2.524694	1.181042
F	-5.511263	-0.973322	0.056602
O	0.832399	-1.634375	0.964299
O	2.949406	1.501409	-1.837903
O	0.461002	1.317264	-1.932291
O	-0.165860	1.435574	1.442328
O	2.061464	3.237299	0.721302
N	-2.909954	-0.263328	0.297582
C	3.187956	-1.308346	1.115566
C	4.225736	0.274007	-0.269943
C	3.979287	-0.007800	1.208787
C	3.996669	-2.133539	0.086151
C	4.707520	-1.094774	-0.802156
C	1.812315	-1.028230	0.558271
C	2.917320	0.608680	-0.896834
C	1.742165	-0.022151	-0.500394
C	0.502730	0.404897	-1.095702
C	-0.796690	-0.264688	-0.784796
C	-1.727711	0.292561	0.095472
C	-1.145393	-1.406662	-1.482248
C	-1.436449	1.556498	0.848260
C	-2.392457	-1.977617	-1.277507
C	-3.230262	-1.361709	-0.369572
C	-4.578844	-1.924620	-0.016316
C	0.248967	2.593881	2.140525
C	0.833172	3.671393	1.259096
C	2.682115	4.237074	-0.052034
H	3.078001	-1.827987	2.067006
H	4.938042	1.075565	-0.464151
H	3.445679	0.796535	1.718126
H	4.926408	-0.167461	1.726181
H	4.722408	-2.748817	0.617097
H	3.365205	-2.813697	-0.485837
H	4.499032	-1.226039	-1.863633
H	5.788998	-1.148867	-0.679633
H	-0.451861	-1.856858	-2.180740
H	-1.483019	2.407599	0.155900
H	-2.214377	1.713842	1.602880
H	-2.677117	-2.871430	-1.813640
H	0.997766	2.269300	2.866694
H	-0.585439	3.023580	2.706604
H	0.133895	3.953750	0.459709
H	0.976519	4.566648	1.879776
H	2.095787	4.494387	-0.941380
H	2.839537	5.155928	0.524655
H	3.655349	3.868144	-0.372335
H	2.007280	1.655625	-2.142824

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	1.334659
F2	C25	1.339727
F3	C25	1.334050
O4	C15	1.221682
O5	C16	1.297538
O5	H48	1.002178
O6	C18	1.238562
O7	C26	1.414650
O7	C22	1.407812
O8	C28	1.408122
O8	C27	1.409383
N9	C20	1.321953
N9	C24	1.324437
C10	C12	1.525226
C10	C13	1.547467
C10	C15	1.510441
C10	H29	1.089658
C11	C12	1.525383
C11	C16	1.488943
C11	H30	1.089767
C11	C14	1.545616
C12	H31	1.091384
C12	H32	1.090975
C13	H33	1.089572
C13	H34	1.090198
C13	C14	1.540594
C14	H35	1.089693
C14	H36	1.089740
C15	C17	1.462152
C16	C17	1.391439
C17	C18	1.439778
C18	C19	1.494490
C19	C20	1.397211
C19	C21	1.382801
C20	C22	1.499687
C21	H37	1.082384
C21	C23	1.386751
C22	H38	1.098137
C22	H39	1.095162
C23	C24	1.380437
C23	H40	1.080450
C24	C25	1.503440
C26	H41	1.092417
C26	C27	1.509717
C26	H42	1.096047
C27	H44	1.098760
C27	H43	1.098969
C28	H47	1.088984
C28	H46	1.096195
C28	H45	1.095868

Solvation input


CPCM Dielectric	-0.04873664Eh
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	-1466.65613498	Eh
Nuclear Repulsion	2884.86154194	Eh
Electronic Energy	-4351.51767692	Eh
One Electron Energy	-7750.41308834	Eh
Two Electron Energy	3398.89541142	Eh
Potential Energy	-2927.51606489	Eh
Kinetic Energy	1460.85992991	Eh
Virial Ratio	2.00396767
Dispersion correction	-0.028560719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.67415	-48.05310	3.62106
y	24.86785	-23.36414	1.50372
z	4.61334	-5.39133	-0.77798
μ [Debye]			10.16035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65613498	Eh
Final Single Point Energy	-1466.6846957
CPCM Dielectric	-0.04873664	Eh
Nuclear Repulsion	2884.86154194	Eh
Dispersion correction	-0.028560719	Eh

Report data

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