bicyclopyrone_CONF1583_octanol

Title:	bicyclopyrone_CONF1583_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377113
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_CONF1583_octanol
F	-4.863136	-3.042760	0.167966
F	-5.379951	-0.997887	0.602613
F	-4.686160	-1.535106	-1.357467
O	3.313329	0.728202	1.860158
O	0.647295	-1.520001	-1.293374
O	1.071336	-0.159127	2.583296
O	-0.293790	2.027563	0.899450
O	1.000243	3.636002	-1.294935
N	-2.648638	-0.305952	-0.019687
C	4.082986	0.475138	-0.363023
C	2.793590	-0.702034	-1.928120
C	3.413398	0.674110	-1.718249
C	4.814342	-0.877164	-0.542970
C	3.941640	-1.664242	-1.540243
C	3.024769	0.296525	0.670126
C	1.637259	-0.885608	-0.971284
C	1.818110	-0.316474	0.366245
C	0.810456	-0.394554	1.400811
C	-0.586539	-0.781587	1.051567
C	-1.421142	0.055157	0.299874
C	-1.087394	-1.986096	1.505056
C	-0.968980	1.410170	-0.169247
C	-2.375298	-2.364374	1.154090
C	-3.100495	-1.487995	0.374429
C	-4.511769	-1.774738	-0.056549
C	-0.122519	3.424695	0.820728
C	1.118191	3.873097	0.086192
C	2.043555	4.224062	-2.030572
H	4.755150	1.280124	-0.064517
H	2.433315	-0.877036	-2.941969
H	2.680371	1.481756	-1.726267
H	4.161220	0.886510	-2.484194
H	5.804695	-0.681938	-0.954527
H	4.960874	-1.400872	0.401955
H	3.571934	-2.603015	-1.126435
H	4.510425	-1.918209	-2.434692
H	-0.473856	-2.646631	2.104172
H	-0.331840	1.301242	-1.055851
H	-1.850595	1.983628	-0.477360
H	-2.777091	-3.310403	1.487238
H	-0.035965	3.780477	1.850339
H	-1.009958	3.903845	0.387799
H	1.244876	4.947101	0.287836
H	2.003123	3.367345	0.499936
H	3.031973	3.867979	-1.716131
H	1.905555	3.965337	-3.080318
H	2.037730	5.317513	-1.941131
H	2.556541	0.481905	2.466830

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	1.334820
F2	C25	1.338556
F3	C25	1.334250
O4	H48	1.000720
O4	C15	1.298379
O5	C16	1.219108
O6	C18	1.233594
O7	C26	1.409790
O7	C22	1.406829
O8	C27	1.406285
O8	C28	1.405516
N9	C20	1.318812
N9	C24	1.325416
C10	C12	1.524656
C10	H29	1.090373
C10	C13	1.547896
C10	C15	1.489672
C11	C16	1.512063
C11	H30	1.090098
C11	C14	1.547356
C11	C12	1.523804
C12	H31	1.090727
C12	H32	1.091340
C13	H33	1.090088
C13	H34	1.090241
C13	C14	1.541316
C14	H35	1.090511
C14	H36	1.089979
C15	C17	1.387133
C16	C17	1.464788
C17	C18	1.446302
C18	C19	1.491094
C19	C21	1.381068
C19	C20	1.400623
C20	C22	1.503524
C21	H37	1.082440
C21	C23	1.387432
C22	H38	1.097214
C22	H39	1.095916
C23	H40	1.080461
C23	C24	1.379066
C24	C25	1.503216
C26	H41	1.092781
C26	H42	1.097525
C26	C27	1.509957
C27	H43	1.100088
C27	H44	1.100034
C28	H47	1.097118
C28	H46	1.089931
C28	H45	1.096649

Solvation input


CPCM Dielectric	-0.03798220Eh
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	-1466.66016280	Eh
Nuclear Repulsion	2871.42550314	Eh
Electronic Energy	-4338.08566594	Eh
One Electron Energy	-7722.32579877	Eh
Two Electron Energy	3384.24013283	Eh
Potential Energy	-2927.52701898	Eh
Kinetic Energy	1460.86685617	Eh
Virial Ratio	2.00396566
Dispersion correction	-0.028012799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.87489	-46.83636	4.03853
y	26.81495	-25.55437	1.26057
z	-9.40063	9.18739	-0.21324
μ [Debye]			10.76722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6601628	Eh
Final Single Point Energy	-1466.6881756
CPCM Dielectric	-0.0379822	Eh
Nuclear Repulsion	2871.42550314	Eh
Dispersion correction	-0.028012799	Eh

Report data

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