bicyclopyrone_CONF1625_water

Title:	bicyclopyrone_CONF1625_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377009
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_CONF1625_water
F	-4.757163	-3.091486	-0.823310
F	-4.946720	-1.659183	0.769881
F	-5.435694	-1.092646	-1.246829
O	3.244157	1.058171	-2.031652
O	0.725768	-1.650297	0.880127
O	0.754711	1.040875	-2.272800
O	0.105590	1.616792	0.650759
O	0.801513	3.450338	2.803929
N	-2.815347	-0.269447	-0.067673
C	4.341575	-0.232050	-0.379105
C	3.091786	-1.533135	1.119394
C	4.191982	-1.679135	0.074132
C	4.409061	0.534869	0.963397
C	3.542314	-0.292571	1.930750
C	3.095686	0.182789	-1.080830
C	1.780582	-1.210284	0.446858
C	1.854147	-0.303156	-0.696033
C	0.678656	0.197622	-1.369204
C	-0.674421	-0.372358	-1.090821
C	-1.600459	0.225558	-0.235308
C	-1.060263	-1.501125	-1.794032
C	-1.285217	1.473380	0.538163
C	-2.334568	-2.015305	-1.619905
C	-3.166361	-1.354904	-0.736927
C	-4.579603	-1.807316	-0.503227
C	0.614482	2.913059	0.411484
C	0.334048	3.879812	1.545250
C	2.206685	3.468171	2.925554
H	5.205664	-0.042811	-1.015653
H	2.957858	-2.413593	1.747285
H	3.938869	-2.364557	-0.736277
H	5.117460	-2.026836	0.535592
H	5.448071	0.563455	1.291288
H	4.074058	1.568687	0.871358
H	2.695246	0.275247	2.319279
H	4.124361	-0.620852	2.791322
H	-0.369068	-1.989208	-2.469630
H	-1.739967	2.326448	0.018367
H	-1.758600	1.415779	1.523157
H	-2.646002	-2.898980	-2.158230
H	0.196096	3.339874	-0.508291
H	1.688764	2.792302	0.251492
H	0.767647	4.851773	1.270881
H	-0.743615	4.030291	1.651044
H	2.451384	3.304911	3.974788
H	2.696994	2.684509	2.339146
H	2.629399	4.432028	2.619806
H	2.330212	1.289465	-2.372149

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	1.335318
F2	C25	1.333238
F3	C25	1.340369
O4	C15	1.300923
O4	H48	1.002363
O5	C16	1.222279
O6	C18	1.238283
O7	C22	1.402708
O7	C26	1.412987
O8	C28	1.410539
O8	C27	1.409697
N9	C24	1.322622
N9	C20	1.322530
C10	C15	1.488875
C10	C12	1.523764
C10	H29	1.089796
C10	C13	1.547589
C11	C16	1.508573
C11	C14	1.549281
C11	H30	1.089674
C11	C12	1.524572
C12	H31	1.091161
C12	H32	1.091032
C13	H33	1.089895
C13	H34	1.090632
C13	C14	1.540026
C14	H36	1.089556
C14	H35	1.091282
C15	C17	1.387671
C16	C17	1.460990
C17	C18	1.444201
C18	C19	1.494387
C19	C21	1.384736
C19	C20	1.395332
C20	C22	1.501564
C21	H37	1.082778
C21	C23	1.385119
C22	H39	1.094359
C22	H38	1.097593
C23	H40	1.080586
C23	C24	1.381180
C24	C25	1.502180
C26	H41	1.096907
C26	C27	1.516140
C26	H42	1.092823
C27	H43	1.099088
C27	H44	1.093249
C28	H47	1.095988
C28	H45	1.089690
C28	H46	1.094716

Solvation input


CPCM Dielectric	-0.05213876Eh
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	-1466.65464364	Eh
Nuclear Repulsion	2868.62923385	Eh
Electronic Energy	-4335.28387749	Eh
One Electron Energy	-7716.59859416	Eh
Two Electron Energy	3381.31471667	Eh
Potential Energy	-2927.51989940	Eh
Kinetic Energy	1460.86525575	Eh
Virial Ratio	2.00396299
Dispersion correction	-0.028373275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.23253	-46.98430	4.24824
y	24.70179	-23.77409	0.92769
z	14.51688	-15.51999	-1.00311
μ [Debye]			11.34291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65464364	Eh
Final Single Point Energy	-1466.68301692
CPCM Dielectric	-0.05213876	Eh
Nuclear Repulsion	2868.62923385	Eh
Dispersion correction	-0.028373275	Eh

Report data

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