bicyclopyrone_CONF1476_octanol

Title:	bicyclopyrone_CONF1476_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377129
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_CONF1476_octanol
F	-4.907537	-1.879843	-1.215924
F	-4.720186	-3.247526	0.435031
F	-5.553182	-1.289665	0.748355
O	2.967027	1.447252	1.769605
O	0.710411	-1.608064	-1.006005
O	0.528754	1.133092	2.112500
O	-0.284991	1.976529	-0.724731
O	2.328512	3.199843	-0.919917
N	-2.811594	-0.479477	-0.450591
C	4.162655	0.268847	0.103600
C	3.064470	-1.315944	-1.230352
C	3.862318	-0.022647	-1.362246
C	4.664078	-1.099053	0.622395
C	3.900537	-2.139168	-0.220535
C	2.884444	0.594205	0.796725
C	1.709083	-1.016879	-0.630201
C	1.690855	-0.021796	0.440756
C	0.493149	0.353216	1.153499
C	-0.829650	-0.270317	0.840205
C	-1.634763	0.086596	-0.243377
C	-1.309744	-1.221400	1.726425
C	-1.239244	1.109618	-1.265181
C	-2.536790	-1.821498	1.496572
C	-3.240658	-1.412317	0.380123
C	-4.608161	-1.964230	0.077589
C	0.041636	3.043597	-1.585031
C	1.109831	3.900434	-0.961079
C	3.386179	3.986445	-0.434130
H	4.882903	1.070422	0.268562
H	2.917037	-1.843126	-2.172951
H	3.317388	0.779828	-1.861382
H	4.789662	-0.193666	-1.912085
H	5.738017	-1.161754	0.444876
H	4.511751	-1.221731	1.694967
H	3.280181	-2.798671	0.387726
H	4.594011	-2.778278	-0.767321
H	-0.721153	-1.514153	2.586759
H	-0.852478	0.594424	-2.157095
H	-2.141418	1.649100	-1.581577
H	-2.916357	-2.572281	2.175670
H	-0.840349	3.671852	-1.765786
H	0.379108	2.672004	-2.562025
H	1.202641	4.812891	-1.566026
H	0.800485	4.216495	0.045474
H	3.559507	4.870289	-1.060425
H	3.214323	4.330978	0.592080
H	4.292590	3.381704	-0.445848
H	2.045538	1.539380	2.164505

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	1.330385
F2	C25	1.336848
F3	C25	1.340906
O4	H48	1.006765
O4	C15	1.296536
O5	C16	1.219866
O6	C18	1.236591
O7	C22	1.397934
O7	C26	1.409055
O8	C28	1.404774
O8	C27	1.406309
N9	C20	1.322236
N9	C24	1.320747
C10	H29	1.090180
C10	C15	1.490001
C10	C13	1.546520
C10	C12	1.524426
C11	C16	1.512182
C11	C12	1.525311
C11	H30	1.090023
C11	C14	1.548043
C12	H32	1.091576
C12	H31	1.090895
C13	H34	1.090259
C13	H33	1.090316
C13	C14	1.541222
C14	H35	1.090765
C14	H36	1.090111
C15	C17	1.389542
C16	C17	1.462009
C17	C18	1.443307
C18	C19	1.495575
C19	C20	1.396332
C19	C21	1.385798
C20	C22	1.499031
C21	H37	1.082736
C21	C23	1.385132
C22	H39	1.097755
C22	H38	1.100238
C23	H40	1.081166
C23	C24	1.381781
C24	C25	1.505390
C26	H41	1.097850
C26	H42	1.098402
C26	C27	1.504834
C27	H43	1.098705
C27	H44	1.099426
C28	H45	1.097027
C28	H47	1.089693
C28	H46	1.096059

Solvation input


CPCM Dielectric	-0.03611936Eh
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	-1466.66344438	Eh
Nuclear Repulsion	2880.46100879	Eh
Electronic Energy	-4347.12445317	Eh
One Electron Energy	-7741.07633482	Eh
Two Electron Energy	3393.95188164	Eh
Potential Energy	-2927.53471049	Eh
Kinetic Energy	1460.87126612	Eh
Virial Ratio	2.00396488
Dispersion correction	-0.028240874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.53154	-49.94548	3.58606
y	24.25843	-23.03198	1.22645
z	-7.05068	7.10252	0.05184
μ [Debye]			9.63428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66344438	Eh
Final Single Point Energy	-1466.69168525
CPCM Dielectric	-0.03611936	Eh
Nuclear Repulsion	2880.46100879	Eh
Dispersion correction	-0.028240874	Eh

Report data

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