bicyclopyrone_CONF1059_water

Title:	bicyclopyrone_CONF1059_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377039
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_CONF1059_water
F	5.451118	1.307363	0.956321
F	4.941036	1.808179	-1.071161
F	4.652775	3.251486	0.497760
O	-0.821061	1.520599	-1.164923
O	-2.992754	-1.284427	1.909129
O	-0.532140	-1.296568	1.881533
O	0.257971	-1.824329	-1.039674
O	-2.247096	-3.160160	-0.634877
N	2.945048	0.241732	-0.140616
C	-3.194154	1.604817	-0.964727
C	-4.296518	0.206872	0.576538
C	-4.090680	1.686904	0.266704
C	-3.869739	0.504023	-1.817870
C	-4.631750	-0.380940	-0.812654
C	-1.816273	1.133896	-0.571301
C	-3.002997	-0.377293	1.060281
C	-1.771629	0.146397	0.507944
C	-0.574618	-0.339548	1.007633
C	0.743309	0.280598	0.739650
C	1.762984	-0.333180	0.009722
C	0.996494	1.509062	1.328702
C	1.594856	-1.667946	-0.651509
C	2.238122	2.100892	1.174610
C	3.171975	1.416616	0.422661
C	4.558271	1.954675	0.198196
C	-0.000714	-3.087178	-1.616159
C	-1.488622	-3.244597	-1.819630
C	-2.035077	-4.222607	0.267051
H	-3.099730	2.545263	-1.507318
H	-5.075159	0.003417	1.311520
H	-3.650256	2.249531	1.091885
H	-5.044107	2.153548	0.013983
H	-4.556251	0.971732	-2.522967
H	-3.148195	-0.061384	-2.409760
H	-4.375965	-1.436463	-0.895764
H	-5.708071	-0.303277	-0.965408
H	0.227308	2.006156	1.905361
H	2.276124	-1.727071	-1.507939
H	1.897434	-2.459232	0.049854
H	2.446264	3.058798	1.628322
H	0.401071	-3.888827	-0.983411
H	0.491766	-3.178602	-2.592685
H	-1.858517	-2.454785	-2.477960
H	-1.656316	-4.202280	-2.329853
H	-2.803782	-4.163178	1.036510
H	-2.120329	-5.197427	-0.226370
H	-1.059026	-4.176265	0.759613
H	-1.497586	-1.558225	2.073197

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	1.338261
F2	C25	1.333881
F3	C25	1.334312
O4	C15	1.221627
O5	C16	1.242393
O6	C18	1.296685
O6	H48	1.018472
O7	C22	1.400853
O7	C26	1.412105
O8	C27	1.409274
O8	C28	1.409688
N9	C24	1.322547
N9	C20	1.323027
C10	H29	1.089844
C10	C15	1.508346
C10	C13	1.547907
C10	C12	1.525424
C11	C12	1.526061
C11	H30	1.089896
C11	C16	1.499484
C11	C14	1.545237
C12	H32	1.091168
C12	H31	1.091534
C13	H34	1.091167
C13	H33	1.089593
C13	C14	1.540870
C14	H36	1.089877
C14	H35	1.089248
C15	C17	1.463529
C16	C17	1.447617
C17	C18	1.385160
C18	C19	1.480989
C19	C21	1.385716
C19	C20	1.396157
C20	C22	1.499031
C21	C23	1.384069
C21	H37	1.082259
C22	H39	1.099817
C22	H38	1.095944
C23	H40	1.080167
C23	C24	1.380486
C24	C25	1.503898
C26	C27	1.509984
C26	H41	1.097471
C26	H42	1.097496
C27	H43	1.092714
C27	H44	1.098001
C28	H46	1.095904
C28	H45	1.089269
C28	H47	1.094276

Solvation input


CPCM Dielectric	-0.04702453Eh
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	-1466.65503815	Eh
Nuclear Repulsion	2889.41750514	Eh
Electronic Energy	-4356.07254329	Eh
One Electron Energy	-7759.15113615	Eh
Two Electron Energy	3403.07859286	Eh
Potential Energy	-2927.51595518	Eh
Kinetic Energy	1460.86091702	Eh
Virial Ratio	2.00396624
Dispersion correction	-0.028750161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.54022	47.18991	-2.35031
y	-26.14837	25.25257	-0.89580
z	-8.50566	8.83194	0.32628
μ [Debye]			6.44679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65503815	Eh
Final Single Point Energy	-1466.68378831
CPCM Dielectric	-0.04702453	Eh
Nuclear Repulsion	2889.41750514	Eh
Dispersion correction	-0.028750161	Eh

Report data

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