bicyclopyrone_CONF741_water

Title:	bicyclopyrone_CONF741_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376964
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_CONF741_water
F	-4.770244	-3.074377	-0.902214
F	-4.912382	-2.199394	1.059109
F	-5.461498	-1.050453	-0.671238
O	1.068714	-1.508525	1.225961
O	2.841651	1.568290	-1.859891
O	0.356067	1.477048	-1.536379
O	-0.236732	1.470083	1.603701
O	1.722364	3.458686	0.668149
N	-2.946890	-0.333712	0.374816
C	3.429555	-1.394449	0.895400
C	4.299263	0.176351	-0.618979
C	4.323826	-0.157700	0.869556
C	3.952205	-2.223920	-0.301478
C	4.556188	-1.197641	-1.279573
C	1.999902	-0.990640	0.628347
C	2.924217	0.628196	-0.967744
C	1.805539	0.037664	-0.391897
C	0.501156	0.489888	-0.803506
C	-0.741645	-0.280175	-0.503799
C	-1.760664	0.241953	0.296055
C	-0.977719	-1.455913	-1.192526
C	-1.552851	1.485102	1.106877
C	-2.224507	-2.057737	-1.107639
C	-3.175871	-1.434490	-0.326389
C	-4.582677	-1.949269	-0.211192
C	0.140277	2.659582	2.271037
C	0.530149	3.786033	1.344993
C	2.073083	4.437266	-0.282152
H	3.470567	-1.947016	1.833651
H	5.022832	0.931975	-0.923495
H	3.965964	0.656865	1.501813
H	5.338282	-0.408971	1.182867
H	4.716530	-2.914740	0.053384
H	3.168265	-2.828397	-0.758489
H	4.133850	-1.263609	-2.282023
H	5.632883	-1.335117	-1.376715
H	-0.204827	-1.895204	-1.810188
H	-1.743956	2.362265	0.475051
H	-2.285362	1.512878	1.921305
H	-2.426646	-2.970472	-1.648688
H	0.984566	2.401151	2.913945
H	-0.667436	3.009588	2.923993
H	-0.276735	4.006595	0.632185
H	0.663402	4.691386	1.953234
H	1.331144	4.515636	-1.085036
H	2.180409	5.428411	0.173475
H	3.030824	4.161981	-0.720997
H	1.873852	1.789460	-1.982776

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	1.333627
F2	C25	1.336014
F3	C25	1.338596
O4	C15	1.221662
O5	C16	1.298661
O5	H48	1.000326
O6	C18	1.237998
O7	C26	1.415055
O7	C22	1.406851
O8	C28	1.408437
O8	C27	1.409486
N9	C24	1.325078
N9	C20	1.320881
C10	H29	1.089645
C10	C15	1.509399
C10	C12	1.526413
C10	C13	1.547159
C11	H30	1.089610
C11	C16	1.488809
C11	C14	1.546043
C11	C12	1.525756
C12	H32	1.091065
C12	H31	1.091481
C13	H33	1.089657
C13	H34	1.090327
C13	C14	1.541011
C14	H35	1.089783
C14	H36	1.089774
C15	C17	1.461535
C16	C17	1.389881
C17	C18	1.440605
C18	C19	1.492439
C19	C20	1.396705
C19	C21	1.382908
C20	C22	1.498679
C21	C23	1.387039
C21	H37	1.082518
C22	H38	1.097789
C22	H39	1.095736
C23	H40	1.080129
C23	C24	1.379812
C24	C25	1.502455
C26	H41	1.092218
C26	H42	1.096018
C26	C27	1.509453
C27	H43	1.099002
C27	H44	1.098807
C28	H47	1.088868
C28	H46	1.096122
C28	H45	1.096010

Solvation input


CPCM Dielectric	-0.05115509Eh
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	-1466.65764229	Eh
Nuclear Repulsion	2870.84865367	Eh
Electronic Energy	-4337.50629597	Eh
One Electron Energy	-7722.40393075	Eh
Two Electron Energy	3384.89763478	Eh
Potential Energy	-2927.51676503	Eh
Kinetic Energy	1460.85912274	Eh
Virial Ratio	2.00396925
Dispersion correction	-0.027773865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.16160	-46.58884	3.57275
y	24.29384	-23.14556	1.14828
z	3.54604	-4.59202	-1.04599
μ [Debye]			9.90232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65764229	Eh
Final Single Point Energy	-1466.68541616
CPCM Dielectric	-0.05115509	Eh
Nuclear Repulsion	2870.84865367	Eh
Dispersion correction	-0.027773865	Eh

Report data

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