bicyclopyrone_CONF702_water

Title:	bicyclopyrone_CONF702_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376971
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_CONF702_water
F	-4.556608	-2.402049	1.220599
F	-5.403430	-1.170289	-0.321447
F	-4.736315	-3.162093	-0.783726
O	0.576437	-0.569065	1.667814
O	3.327858	0.657473	-1.938266
O	0.853037	0.528011	-2.316390
O	-0.335640	2.154877	-0.061525
O	1.923502	3.424677	1.115087
N	-2.925865	-0.231514	-0.273801
C	2.948024	-0.717332	1.891103
C	4.308468	0.011752	0.120713
C	3.964317	0.372912	1.561617
C	3.619778	-1.995113	1.333192
C	4.563434	-1.510221	0.215708
C	1.669547	-0.448382	1.135760
C	3.105084	0.230242	-0.730297
C	1.827994	-0.047511	-0.261366
C	0.712508	0.085846	-1.168796
C	-0.625262	-0.481099	-0.815338
C	-1.733884	0.301234	-0.493674
C	-0.794429	-1.852444	-0.917047
C	-1.646768	1.794867	-0.398140
C	-2.045047	-2.405725	-0.699566
C	-3.075487	-1.540459	-0.382290
C	-4.451634	-2.066266	-0.073206
C	-0.002418	3.480038	-0.415871
C	1.475547	3.703747	-0.191552
C	1.404261	4.286529	2.102746
H	2.719321	-0.797285	2.953399
H	5.157085	0.557910	-0.290168
H	3.575622	1.384838	1.676155
H	4.849109	0.275844	2.192817
H	4.182957	-2.477225	2.131603
H	2.889952	-2.723442	0.978551
H	4.402332	-2.022835	-0.732593
H	5.607028	-1.665035	0.489695
H	0.044316	-2.491021	-1.163467
H	-1.937964	2.222555	-1.368058
H	-2.370522	2.159787	0.339197
H	-2.191141	-3.474038	-0.774499
H	-0.608626	4.193408	0.156519
H	-0.210635	3.666517	-1.477411
H	2.051680	3.058723	-0.858807
H	1.697350	4.742464	-0.472424
H	0.342150	4.113324	2.302473
H	1.953319	4.099237	3.025210
H	1.533745	5.341183	1.833902
H	2.441375	0.736387	-2.398910

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	1.340784
F2	C25	1.330531
F3	C25	1.336682
O4	C15	1.221694
O5	C16	1.300517
O5	H48	1.002134
O6	C18	1.237833
O7	C22	1.400705
O7	C26	1.411612
O8	C27	1.409202
O8	C28	1.409919
N9	C24	1.321928
N9	C20	1.324003
C10	C13	1.547657
C10	C15	1.509099
C10	H29	1.089573
C10	C12	1.526448
C11	C16	1.489996
C11	C14	1.546103
C11	H30	1.089616
C11	C12	1.524822
C12	H31	1.090044
C12	H32	1.091189
C13	H34	1.090357
C13	H33	1.089524
C13	C14	1.540901
C14	H35	1.089955
C14	H36	1.090011
C15	C17	1.462109
C16	C17	1.388525
C17	C18	1.444134
C18	C19	1.495322
C19	C21	1.385478
C19	C20	1.394473
C20	C22	1.499218
C21	H37	1.082588
C21	C23	1.384725
C22	H39	1.095743
C22	H38	1.099297
C23	C24	1.382446
C23	H40	1.080857
C24	C25	1.505253
C26	C27	1.511537
C26	H42	1.097723
C26	H41	1.097276
C27	H44	1.098644
C27	H43	1.092344
C28	H45	1.094518
C28	H47	1.096056
C28	H46	1.089717

Solvation input


CPCM Dielectric	-0.04993391Eh
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	-1466.65569265	Eh
Nuclear Repulsion	2875.69663131	Eh
Electronic Energy	-4342.35232396	Eh
One Electron Energy	-7731.75143740	Eh
Two Electron Energy	3389.39911344	Eh
Potential Energy	-2927.50385886	Eh
Kinetic Energy	1460.84816621	Eh
Virial Ratio	2.00397545
Dispersion correction	-0.027946830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.56488	-44.15875	3.40613
y	25.80001	-25.07099	0.72902
z	7.71404	-8.28684	-0.57280
μ [Debye]			8.97268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65569265	Eh
Final Single Point Energy	-1466.68363948
CPCM Dielectric	-0.04993391	Eh
Nuclear Repulsion	2875.69663131	Eh
Dispersion correction	-0.027946830	Eh

Report data

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