bicyclopyrone_CONF665_octanol

Title:	bicyclopyrone_CONF665_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377076
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_CONF665_octanol
F	-5.173655	-1.159365	-0.569933
F	-4.703478	-3.100958	0.228220
F	-5.293098	-1.505633	1.546917
O	0.909580	-1.401634	-1.232843
O	3.227931	0.923123	2.131028
O	0.757370	0.899257	2.237706
O	-0.301619	2.199742	-0.250146
O	1.159211	3.793763	-2.437659
N	-2.919523	-0.084590	0.408069
C	3.285885	-1.494044	-1.162869
C	4.426147	-0.279881	0.485003
C	4.269008	-1.711251	-0.018873
C	3.903040	-0.288326	-1.906954
C	4.632997	0.526283	-0.821603
C	1.925069	-1.098461	-0.629618
C	3.137859	0.134548	1.108125
C	1.916001	-0.291033	0.591762
C	0.712223	0.125394	1.272757
C	-0.628858	-0.434369	0.933639
C	-1.696388	0.392439	0.572797
C	-0.876858	-1.783052	1.128846
C	-1.522183	1.874792	0.355013
C	-2.162652	-2.273928	0.969327
C	-3.145434	-1.371963	0.606698
C	-4.583880	-1.788885	0.445849
C	-0.269178	1.944020	-1.641580
C	1.046110	2.408146	-2.227606
C	1.354765	4.572464	-1.281194
H	3.162080	-2.359803	-1.813881
H	5.237848	-0.136858	1.198426
H	3.913787	-2.404361	0.745804
H	5.221792	-2.087799	-0.395789
H	4.609307	-0.658412	-2.650607
H	3.156827	0.295509	-2.445981
H	4.265306	1.550018	-0.739956
H	5.701575	0.589908	-1.026870
H	-0.077652	-2.452755	1.420089
H	-2.376958	2.241276	-0.225769
H	-1.550387	2.386375	1.320979
H	-2.369877	-3.322642	1.127534
H	-1.103315	2.449715	-2.146543
H	-0.375430	0.871403	-1.845426
H	1.874716	2.035632	-1.607318
H	1.147800	1.943873	-3.211499
H	0.436182	4.728803	-0.708226
H	2.105232	4.136536	-0.611017
H	1.717923	5.550087	-1.601235
H	2.287611	1.142063	2.422844

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	1.332645
F2	C25	1.335366
F3	C25	1.339990
O4	C15	1.219431
O5	C16	1.294718
O5	H48	1.008609
O6	C18	1.237751
O7	C22	1.400566
O7	C26	1.415109
O8	C28	1.407845
O8	C27	1.406004
N9	C24	1.322051
N9	C20	1.323160
C10	C13	1.545412
C10	C15	1.514154
C10	H29	1.090267
C10	C12	1.523954
C11	C16	1.489872
C11	C12	1.525583
C11	H30	1.090086
C11	C14	1.549163
C12	H32	1.091628
C12	H31	1.091473
C13	H33	1.090319
C13	H34	1.090068
C13	C14	1.540913
C14	H36	1.089973
C14	H35	1.090824
C15	C17	1.464169
C16	C17	1.393085
C17	C18	1.444385
C18	C19	1.492258
C19	C21	1.385119
C19	C20	1.397655
C20	C22	1.508359
C21	C23	1.385522
C21	H37	1.082615
C22	H39	1.093436
C22	H38	1.096476
C23	H40	1.080635
C23	C24	1.382353
C24	C25	1.506261
C26	C27	1.512885
C26	H41	1.098408
C26	H42	1.096973
C27	H44	1.092674
C27	H43	1.100051
C28	H47	1.090897
C28	H46	1.096527
C28	H45	1.093860

Solvation input


CPCM Dielectric	-0.03620051Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66086272	Eh
Nuclear Repulsion	2862.46188708	Eh
Electronic Energy	-4329.12274980	Eh
One Electron Energy	-7703.25085919	Eh
Two Electron Energy	3374.12810939	Eh
Potential Energy	-2927.49886464	Eh
Kinetic Energy	1460.83800191	Eh
Virial Ratio	2.00398597
Dispersion correction	-0.028394379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.26209	-45.60509	3.65699
y	20.97681	-21.96095	-0.98414
z	-13.44207	13.85824	0.41617
μ [Debye]			9.68399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66086272	Eh
Final Single Point Energy	-1466.6892571
CPCM Dielectric	-0.03620051	Eh
Nuclear Repulsion	2862.46188708	Eh
Dispersion correction	-0.028394379	Eh

Report data

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