bicyclopyrone_CONF586_water

Title:	bicyclopyrone_CONF586_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376997
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_CONF586_water
F	-4.873549	-1.877082	1.343802
F	-5.523183	-1.317034	-0.627080
F	-4.734381	-3.287750	-0.274543
O	0.681106	-1.344229	1.335175
O	3.019787	1.168260	-1.884096
O	0.595168	0.799399	-2.231446
O	-0.369104	2.113816	0.367886
O	2.261231	3.280666	0.543712
N	-2.847958	-0.410319	0.397904
C	3.041920	-1.082092	1.516395
C	4.178702	0.267710	-0.027989
C	3.857934	0.205608	1.460592
C	3.871059	-2.059572	0.648050
C	4.670668	-1.168736	-0.321568
C	1.697617	-0.851850	0.868078
C	2.915930	0.486692	-0.785326
C	1.707528	-0.054494	-0.356103
C	0.532726	0.187943	-1.155194
C	-0.796097	-0.393361	-0.795699
C	-1.666951	0.135623	0.159577
C	-1.210629	-1.496232	-1.523975
C	-1.343314	1.332839	1.001258
C	-2.442895	-2.072136	-1.261335
C	-3.213794	-1.486858	-0.277763
C	-4.588476	-2.000156	0.047930
C	-0.060960	3.291118	1.085437
C	1.069888	4.020190	0.412449
C	3.375962	3.956463	0.012965
H	2.881694	-1.459502	2.525951
H	4.909607	1.027714	-0.303620
H	3.320459	1.080581	1.827575
H	4.777316	0.104024	2.039128
H	4.540701	-2.627965	1.292585
H	3.242575	-2.784128	0.129482
H	4.543325	-1.450893	-1.366505
H	5.737917	-1.214029	-0.105423
H	-0.569336	-1.922763	-2.284503
H	-2.266172	1.901166	1.170242
H	-0.998596	0.992612	1.988709
H	-2.772362	-2.937343	-1.818316
H	0.208092	3.054817	2.123196
H	-0.931866	3.957076	1.121078
H	0.832303	4.199996	-0.644933
H	1.166042	5.004005	0.890368
H	4.254957	3.331206	0.164962
H	3.269543	4.152574	-1.059487
H	3.546149	4.915463	0.515992
H	2.106542	1.190059	-2.308391

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	1.332553
F2	C25	1.340139
F3	C25	1.335356
O4	C15	1.222257
O5	H48	1.007233
O5	C16	1.297157
O6	C18	1.239393
O7	C22	1.400061
O7	C26	1.412753
O8	C28	1.407487
O8	C27	1.408341
N9	C20	1.322736
N9	C24	1.322610
C10	C12	1.525505
C10	C13	1.548212
C10	C15	1.510125
C10	H29	1.089639
C11	C12	1.524015
C11	H30	1.089863
C11	C16	1.488659
C11	C14	1.546479
C12	H31	1.090474
C12	H32	1.091003
C13	H33	1.089457
C13	H34	1.090361
C13	C14	1.540494
C14	H35	1.089827
C14	H36	1.089858
C15	C17	1.460991
C16	C17	1.391887
C17	C18	1.441347
C18	C19	1.494296
C19	C20	1.396697
C19	C21	1.385116
C20	C22	1.498831
C21	H37	1.082399
C21	C23	1.385325
C22	H38	1.096913
C22	H39	1.099838
C23	C24	1.379945
C23	H40	1.080444
C24	C25	1.503097
C26	H42	1.096926
C26	H41	1.097803
C26	C27	1.504419
C27	H44	1.097973
C27	H43	1.098560
C28	H47	1.096212
C28	H45	1.089349
C28	H46	1.095417

Solvation input


CPCM Dielectric	-0.04553356Eh
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	-1466.65785736	Eh
Nuclear Repulsion	2880.36780835	Eh
Electronic Energy	-4347.02566571	Eh
One Electron Energy	-7741.20002425	Eh
Two Electron Energy	3394.17435853	Eh
Potential Energy	-2927.52855744	Eh
Kinetic Energy	1460.87070008	Eh
Virial Ratio	2.00396144
Dispersion correction	-0.028220147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.26504	-49.42751	3.83752
y	25.22990	-24.04396	1.18594
z	5.15776	-5.33937	-0.18161
μ [Debye]			10.21980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65785736	Eh
Final Single Point Energy	-1466.68607751
CPCM Dielectric	-0.04553356	Eh
Nuclear Repulsion	2880.36780835	Eh
Dispersion correction	-0.028220147	Eh

Report data

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