bicyclopyrone_CONF592_water

Title:	bicyclopyrone_CONF592_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376994
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_CONF592_water
F	-5.545859	-0.826123	0.795225
F	-4.984224	-1.990770	-0.920920
F	-4.930989	-2.871122	1.042157
O	0.896249	-1.781923	-0.893264
O	2.980578	1.427071	1.849962
O	0.479234	1.473688	1.629497
O	-0.057708	1.256395	-1.521653
O	1.950875	3.241578	-0.683848
N	-2.927833	-0.281411	-0.279948
C	3.272240	-1.683306	-0.778879
C	4.294968	-0.106424	0.623017
C	4.202549	-1.614710	0.426065
C	3.859674	-0.612126	-1.730967
C	4.561148	0.407482	-0.813640
C	1.877328	-1.261663	-0.384038
C	2.963841	0.405424	1.047418
C	1.786579	-0.159440	0.572528
C	0.530388	0.426855	0.971688
C	-0.773686	-0.255615	0.719679
C	-1.714445	0.235429	-0.188733
C	-1.126729	-1.323488	1.524570
C	-1.395760	1.379389	-1.104998
C	-2.400919	-1.861622	1.427423
C	-3.262354	-1.287855	0.514520
C	-4.683673	-1.752744	0.357914
C	0.415320	2.351466	-2.283310
C	0.813651	3.550372	-1.456555
C	2.307531	4.294651	0.179757
H	3.222962	-2.667349	-1.244362
H	5.058289	0.213758	1.331681
H	3.826389	-2.144538	1.302444
H	5.183477	-2.022622	0.177740
H	4.575761	-1.087374	-2.400768
H	3.095015	-0.152992	-2.359155
H	4.206371	1.426848	-0.965342
H	5.637698	0.414156	-0.982184
H	-0.418466	-1.734584	2.232435
H	-2.081717	1.360244	-1.959121
H	-1.574766	2.322861	-0.572609
H	-2.689677	-2.693372	2.053084
H	-0.336641	2.668037	-3.015151
H	1.279040	1.987283	-2.844807
H	1.023631	4.380201	-2.145349
H	-0.015698	3.880156	-0.815578
H	1.526510	4.499530	0.920856
H	3.218541	4.012577	0.705009
H	2.503877	5.223618	-0.367744
H	2.036599	1.728209	1.981824

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	1.339116
F2	C25	1.335067
F3	C25	1.334213
O4	C15	1.221678
O5	C16	1.299277
O5	H48	0.999584
O6	C18	1.237412
O7	C26	1.415294
O7	C22	1.406809
O8	C28	1.407828
O8	C27	1.409152
N9	C20	1.322027
N9	C24	1.325146
C10	C15	1.509789
C10	C13	1.548863
C10	H29	1.089699
C10	C12	1.523834
C11	H30	1.089670
C11	C12	1.523896
C11	C16	1.487953
C11	C14	1.548849
C12	H32	1.090998
C12	H31	1.090988
C13	H33	1.089621
C13	H34	1.090930
C13	C14	1.540505
C14	H35	1.089948
C14	H36	1.089684
C15	C17	1.462241
C16	C17	1.389438
C17	C18	1.442597
C18	C19	1.493279
C19	C20	1.396912
C19	C21	1.383055
C20	C22	1.499915
C21	C23	1.386573
C21	H37	1.082455
C22	H39	1.098008
C22	H38	1.095641
C23	H40	1.080112
C23	C24	1.380098
C24	C25	1.503594
C26	H42	1.092667
C26	C27	1.509824
C26	H41	1.096017
C27	H44	1.098831
C27	H43	1.098701
C28	H45	1.095991
C28	H46	1.088758
C28	H47	1.096033

Solvation input


CPCM Dielectric	-0.04935633Eh
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	-1466.65802426	Eh
Nuclear Repulsion	2887.19010181	Eh
Electronic Energy	-4353.84812607	Eh
One Electron Energy	-7755.15280723	Eh
Two Electron Energy	3401.30468116	Eh
Potential Energy	-2927.50059354	Eh
Kinetic Energy	1460.84256928	Eh
Virial Ratio	2.00398089
Dispersion correction	-0.028723705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.59894	-48.02172	3.57721
y	25.09724	-23.80249	1.29475
z	-9.49986	10.10388	0.60402
μ [Debye]			9.79093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65802426	Eh
Final Single Point Energy	-1466.68674796
CPCM Dielectric	-0.04935633	Eh
Nuclear Repulsion	2887.19010181	Eh
Dispersion correction	-0.028723705	Eh

Report data

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