bicyclopyrone_CONF680_gas

Title:	bicyclopyrone_CONF680_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377184
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_CONF680_gas
F	-4.850689	-2.859580	0.402971
F	-5.333611	-1.216416	1.706474
F	-5.244204	-0.910500	-0.420863
O	0.849445	-1.375373	-1.210061
O	3.253582	0.855975	2.158338
O	0.812714	0.834216	2.334505
O	-0.349567	2.300699	-0.149992
O	1.728107	2.601685	-2.100079
N	-2.939438	0.088393	0.630235
C	3.227729	-1.406596	-1.243867
C	4.408487	-0.263261	0.424998
C	4.255049	-1.668706	-0.148018
C	3.796353	-0.152798	-1.943850
C	4.560388	0.611444	-0.843647
C	1.875338	-1.068016	-0.641066
C	3.135269	0.106557	1.110881
C	1.905659	-0.313654	0.618141
C	0.724423	0.102611	1.341511
C	-0.641271	-0.390306	1.005679
C	-1.692869	0.501800	0.775371
C	-0.932604	-1.741008	1.071559
C	-1.460507	1.987783	0.639084
C	-2.242404	-2.168149	0.930323
C	-3.208609	-1.202208	0.718368
C	-4.670835	-1.548270	0.595005
C	-0.509706	1.983027	-1.513481
C	0.376702	2.871121	-2.349558
C	2.582852	3.459102	-2.797974
H	3.089124	-2.237964	-1.935015
H	5.239836	-0.142404	1.120180
H	3.937986	-2.406304	0.591560
H	5.199678	-2.012019	-0.575731
H	4.473741	-0.464539	-2.739975
H	3.014909	0.451010	-2.401608
H	4.176215	1.620034	-0.691185
H	5.620003	0.705417	-1.084265
H	-0.146409	-2.463705	1.245166
H	-2.383829	2.428628	0.242081
H	-1.280234	2.425840	1.622803
H	-2.486511	-3.218779	0.981969
H	-1.545078	2.159856	-1.837636
H	-0.290454	0.926869	-1.707708
H	0.130882	2.697273	-3.408665
H	0.140871	3.924049	-2.135306
H	2.453545	3.385510	-3.885935
H	2.437338	4.509120	-2.513536
H	3.609332	3.181286	-2.559142
H	2.308154	1.055969	2.470386

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	1.337445
F2	C25	1.335950
F3	C25	1.329470
O4	C15	1.212716
O5	C16	1.293364
O5	H48	1.015483
O6	C18	1.236559
O7	C26	1.409135
O7	C22	1.398122
O8	C28	1.397430
O8	C27	1.400404
N9	C20	1.321327
N9	C24	1.321314
C10	C13	1.544448
C10	C15	1.518870
C10	H29	1.089986
C10	C12	1.524786
C11	C16	1.492744
C11	C12	1.525505
C11	H30	1.090424
C11	C14	1.548432
C12	H32	1.092303
C12	H31	1.091584
C13	H33	1.090803
C13	C14	1.542161
C13	H34	1.088477
C14	H35	1.089994
C14	H36	1.090647
C15	C17	1.468191
C16	C17	1.389716
C17	C18	1.446326
C18	C19	1.490259
C19	C20	1.398125
C19	C21	1.383333
C20	C22	1.510203
C21	H37	1.081912
C21	C23	1.384909
C22	H39	1.091831
C22	H38	1.097488
C23	H40	1.079851
C23	C24	1.382577
C24	C25	1.507674
C26	H41	1.099245
C26	H42	1.096022
C26	C27	1.507798
C27	H43	1.101071
C27	H44	1.100081
C28	H47	1.089901
C28	H46	1.097551
C28	H45	1.098087

Total SCF energy

	Value	Units
Total Energy	-1466.63637005	Eh
Nuclear Repulsion	2870.19926097	Eh
Electronic Energy	-4336.83563102	Eh
One Electron Energy	-7719.04745059	Eh
Two Electron Energy	3382.21181957	Eh
Potential Energy	-2927.55325471	Eh
Kinetic Energy	1460.91688466	Eh
Virial Ratio	2.00391500
Dispersion correction	-0.027786748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.12393	-47.65656	2.46737
y	20.07926	-20.05416	0.02510
z	-20.00442	19.28324	-0.72118
μ [Debye]			6.53428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63637005	Eh
Final Single Point Energy	-1466.6641568
Nuclear Repulsion	2870.19926097	Eh
Dispersion correction	-0.027786748	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License