bicyclopyrone_CONF915_gas

Title:	bicyclopyrone_CONF915_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377159
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_CONF915_gas
F	5.210008	-0.137442	1.156693
F	4.711012	0.306407	-0.889726
F	4.940396	1.906224	0.534312
O	-1.065652	2.064115	-0.607141
O	-3.607705	-0.844164	2.062163
O	-1.218095	-0.841413	2.453507
O	-0.469487	-2.392846	0.025423
O	0.067258	-0.482573	-2.066218
N	2.509964	-0.657457	0.590719
C	-3.270987	1.479306	-1.275297
C	-4.595929	0.146492	0.143089
C	-4.510384	1.573739	-0.385907
C	-3.493531	0.161228	-2.045676
C	-4.384952	-0.703637	-1.130671
C	-2.041351	1.377253	-0.396772
C	-3.445090	-0.119321	1.072308
C	-2.149238	0.434661	0.728543
C	-1.060417	-0.048786	1.441441
C	0.365553	0.210522	1.141055
C	1.224740	-0.851297	0.820672
C	0.906237	1.476318	1.264060
C	0.739641	-2.280380	0.724572
C	2.262188	1.666857	1.045479
C	3.012638	0.562633	0.699009
C	4.481274	0.660080	0.377581
C	-0.355889	-2.709561	-1.338585
C	0.531984	-1.794450	-2.156056
C	0.919901	0.444250	-2.682890
H	-3.140297	2.334449	-1.938066
H	-5.526019	-0.091848	0.658954
H	-4.431228	2.327784	0.400410
H	-5.394665	1.813815	-0.980876
H	-4.001042	0.376505	-2.986826
H	-2.548801	-0.319030	-2.298558
H	-3.946469	-1.677084	-0.907365
H	-5.353978	-0.896467	-1.592898
H	0.284426	2.314361	1.539556
H	1.544668	-2.881849	0.287351
H	0.569819	-2.666315	1.733141
H	2.697636	2.650488	1.135856
H	-1.374289	-2.684635	-1.733342
H	0.017509	-3.735411	-1.471494
H	1.578535	-1.865465	-1.821591
H	0.520642	-2.162833	-3.194923
H	1.931971	0.408435	-2.260887
H	1.000657	0.271987	-3.764089
H	0.509507	1.436323	-2.513753
H	-2.226749	-1.009982	2.537687

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	1.331957
F2	C25	1.335639
F3	C25	1.337248
O4	C15	1.211620
O5	C16	1.237600
O6	C18	1.295144
O6	H48	1.026102
O7	C26	1.404895
O7	C22	1.401231
O8	C27	1.394655
O8	C28	1.402243
N9	C20	1.319944
N9	C24	1.324019
C10	C13	1.542835
C10	H29	1.089776
C10	C15	1.514670
C10	C12	1.528410
C11	C12	1.524529
C11	C16	1.502842
C11	H30	1.089950
C11	C14	1.545864
C12	H31	1.092311
C12	H32	1.092510
C13	H33	1.090722
C13	H34	1.089547
C13	C14	1.542679
C14	H36	1.090802
C14	H35	1.090748
C15	C17	1.471888
C16	C17	1.450622
C17	C18	1.388336
C18	C19	1.480156
C19	C20	1.402964
C19	C21	1.381922
C20	C22	1.512228
C21	C23	1.386609
C21	H37	1.079288
C22	H39	1.093159
C22	H38	1.095899
C23	H40	1.079497
C23	C24	1.379321
C24	C25	1.506554
C26	H42	1.099754
C26	H41	1.092517
C26	C27	1.514597
C27	H43	1.100990
C27	H44	1.102306
C28	H46	1.097810
C28	H45	1.097112
C28	H47	1.086848

Total SCF energy

	Value	Units
Total Energy	-1466.63268469	Eh
Nuclear Repulsion	2964.55835003	Eh
Electronic Energy	-4431.19103472	Eh
One Electron Energy	-7907.73286784	Eh
Two Electron Energy	3476.54183312	Eh
Potential Energy	-2927.55273104	Eh
Kinetic Energy	1460.92004634	Eh
Virial Ratio	2.00391030
Dispersion correction	-0.031237193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.88310	38.49888	-1.38422
y	-7.82306	7.87512	0.05206
z	-19.12368	18.25347	-0.87022
μ [Debye]			4.15805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63268469	Eh
Final Single Point Energy	-1466.66392189
Nuclear Repulsion	2964.55835003	Eh
Dispersion correction	-0.031237193	Eh

Report data

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