bicyclopyrone_CONF698_octanol

Title:	bicyclopyrone_CONF698_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377070
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_CONF698_octanol
F	-4.557027	-3.015031	-0.148125
F	-4.718448	-1.201637	0.999305
F	-5.038144	-1.158323	-1.125942
O	1.042821	-0.841524	1.658582
O	3.701374	0.119500	-2.102487
O	1.258142	0.015239	-2.415751
O	0.129884	2.163626	-0.560635
O	-1.543792	4.085892	1.000491
N	-2.565366	-0.140491	-0.590329
C	3.416896	-0.866289	1.848914
C	4.730206	-0.313072	-0.016409
C	4.409197	0.195805	1.385115
C	4.095767	-2.188551	1.418611
C	4.996684	-1.817121	0.225054
C	2.115637	-0.704831	1.096734
C	3.508451	-0.180215	-0.858362
C	2.237830	-0.403110	-0.331639
C	1.112087	-0.305087	-1.227463
C	-0.267791	-0.690209	-0.814484
C	-1.316498	0.232721	-0.812965
C	-0.558117	-2.022462	-0.576106
C	-1.093485	1.701274	-1.072303
C	-1.870323	-2.409173	-0.355602
C	-2.832823	-1.419203	-0.383356
C	-4.292469	-1.706759	-0.164294
C	0.161470	2.404903	0.834529
C	-0.177118	3.830440	1.202637
C	-1.905600	5.401760	1.330515
H	3.206293	-0.835841	2.917910
H	5.566626	0.191259	-0.500322
H	4.004401	1.209620	1.397090
H	5.306741	0.185638	2.006330
H	4.690289	-2.570476	2.248747
H	3.369888	-2.964120	1.170433
H	4.804264	-2.423246	-0.660503
H	6.050617	-1.944023	0.473706
H	0.229936	-2.765045	-0.574281
H	-1.068093	1.871769	-2.152695
H	-1.952985	2.254453	-0.686564
H	-2.110416	-3.446582	-0.173191
H	1.186449	2.219161	1.164680
H	-0.484180	1.708210	1.382103
H	0.096612	3.977921	2.258218
H	0.445495	4.521505	0.615472
H	-1.389901	6.143499	0.708170
H	-2.978596	5.507431	1.169097
H	-1.692162	5.637889	2.380580
H	2.791176	0.161074	-2.542632

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	1.334851
F2	C25	1.338121
F3	C25	1.334758
O4	C15	1.218726
O5	H48	1.011888
O5	C16	1.294177
O6	C18	1.239342
O7	C26	1.416226
O7	C22	1.404352
O8	C27	1.404961
O8	C28	1.404040
N9	C24	1.322677
N9	C20	1.322318
C10	C13	1.547386
C10	H29	1.089969
C10	C15	1.511661
C10	C12	1.525718
C11	H30	1.090009
C11	C12	1.525212
C11	C16	1.489705
C11	C14	1.546441
C12	H31	1.091707
C12	H32	1.091603
C13	H34	1.090871
C13	H33	1.090160
C13	C14	1.540841
C14	H35	1.090240
C14	H36	1.090278
C15	C17	1.464997
C16	C17	1.393412
C17	C18	1.442015
C18	C19	1.490951
C19	C21	1.384201
C19	C20	1.396993
C20	C22	1.507859
C21	H37	1.082802
C21	C23	1.385659
C22	H38	1.094057
C22	H39	1.092493
C23	C24	1.381020
C23	H40	1.080341
C24	C25	1.503743
C26	H42	1.096395
C26	C27	1.510729
C26	H41	1.092740
C27	H43	1.100423
C27	H44	1.099991
C28	H47	1.097246
C28	H46	1.090203
C28	H45	1.097012

Solvation input


CPCM Dielectric	-0.03767634Eh
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	-1466.66186906	Eh
Nuclear Repulsion	2823.17477137	Eh
Electronic Energy	-4289.83664044	Eh
One Electron Energy	-7625.84611182	Eh
Two Electron Energy	3336.00947138	Eh
Potential Energy	-2927.51664817	Eh
Kinetic Energy	1460.85477911	Eh
Virial Ratio	2.00397513
Dispersion correction	-0.026120987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.78320	-37.75462	4.02859
y	23.02116	-23.20831	-0.18714
z	12.30907	-11.34177	0.96730
μ [Debye]			10.54163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66186906	Eh
Final Single Point Energy	-1466.68799005
CPCM Dielectric	-0.03767634	Eh
Nuclear Repulsion	2823.17477137	Eh
Dispersion correction	-0.026120987	Eh

Report data

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