bicyclopyrone_CONF1026_water

Title:	bicyclopyrone_CONF1026_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377040
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_CONF1026_water
F	4.756439	3.145222	0.498297
F	5.482696	1.170108	0.947466
F	5.010764	1.707780	-1.081087
O	-0.906911	1.887801	-0.772057
O	-2.913211	-1.441028	1.874229
O	-0.462496	-1.374553	1.777349
O	0.035114	-1.300753	-1.480784
O	-1.886903	-3.294230	-0.598416
N	2.871682	0.314517	-0.327206
C	-3.276285	1.656074	-0.761603
C	-4.294767	0.004259	0.574368
C	-4.247227	1.519684	0.406502
C	-3.764769	0.572392	-1.752445
C	-4.449840	-0.497666	-0.880926
C	-1.878821	1.304372	-0.318474
C	-2.975719	-0.476135	1.094371
C	-1.777320	0.191829	0.629135
C	-0.555008	-0.319307	1.028647
C	0.757810	0.306778	0.748496
C	1.671463	-0.219447	-0.166593
C	1.129901	1.405061	1.505764
C	1.355071	-1.418283	-1.010612
C	2.388979	1.954166	1.336969
C	3.215935	1.362873	0.401853
C	4.620412	1.854608	0.183719
C	-0.409177	-2.404561	-2.245728
C	-0.789259	-3.611313	-1.421963
C	-2.238304	-4.355342	0.256938
H	-3.262024	2.649444	-1.209582
H	-5.091140	-0.353707	1.226345
H	-3.925362	2.047974	1.305923
H	-5.231738	1.899874	0.129180
H	-4.473707	1.020677	-2.447959
H	-2.950352	0.163064	-2.352258
H	-4.027696	-1.492076	-1.027126
H	-5.512595	-0.567253	-1.111305
H	0.443954	1.830422	2.226608
H	2.070572	-1.470595	-1.838600
H	1.497831	-2.324184	-0.407003
H	2.694597	2.809888	1.921647
H	0.353317	-2.706876	-2.973202
H	-1.276319	-2.054989	-2.810840
H	-1.039348	-4.425725	-2.115741
H	0.059857	-3.965098	-0.821096
H	-2.478541	-5.267919	-0.300364
H	-1.435777	-4.593322	0.964352
H	-3.121210	-4.060011	0.821424
H	-1.416143	-1.666378	1.987644

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	1.335345
F2	C25	1.339919
F3	C25	1.331791
O4	C15	1.220957
O5	C16	1.242217
O6	C18	1.297173
O6	H48	1.019229
O7	C22	1.406116
O7	C26	1.414541
O8	C28	1.407506
O8	C27	1.408401
N9	C24	1.322531
N9	C20	1.323420
C10	C15	1.507635
C10	H29	1.089804
C10	C13	1.547498
C10	C12	1.525057
C11	H30	1.089690
C11	C12	1.525435
C11	C16	1.497020
C11	C14	1.547209
C12	H31	1.091625
C12	H32	1.091198
C13	H33	1.089629
C13	H34	1.091146
C13	C14	1.540744
C14	H36	1.089663
C14	H35	1.090152
C15	C17	1.464929
C16	C17	1.448717
C17	C18	1.383805
C18	C19	1.481202
C19	C21	1.384966
C19	C20	1.396088
C20	C22	1.499893
C21	C23	1.383938
C21	H37	1.082160
C22	H39	1.097898
C22	H38	1.095556
C23	H40	1.080514
C23	C24	1.381277
C24	C25	1.503975
C26	C27	1.509736
C26	H41	1.096362
C26	H42	1.092468
C27	H43	1.098699
C27	H44	1.098728
C28	H46	1.095956
C28	H47	1.088755
C28	H45	1.095945

Solvation input


CPCM Dielectric	-0.04656212Eh
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	-1466.65458359	Eh
Nuclear Repulsion	2889.16256155	Eh
Electronic Energy	-4355.81714514	Eh
One Electron Energy	-7758.70084880	Eh
Two Electron Energy	3402.88370366	Eh
Potential Energy	-2927.51525117	Eh
Kinetic Energy	1460.86066758	Eh
Virial Ratio	2.00396610
Dispersion correction	-0.028719807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.25086	47.70436	-2.54650
y	-26.54184	25.23684	-1.30500
z	-8.67586	9.05502	0.37916
μ [Debye]			7.33671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65458359	Eh
Final Single Point Energy	-1466.6833034
CPCM Dielectric	-0.04656212	Eh
Nuclear Repulsion	2889.16256155	Eh
Dispersion correction	-0.028719807	Eh

Report data

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