bicyclopyrone_CONF1496_octanol

Title:	bicyclopyrone_CONF1496_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377123
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_CONF1496_octanol
F	-5.372990	-0.937395	0.009558
F	-4.941766	-2.820683	-0.939655
F	-4.490435	-2.529694	1.146066
O	3.130974	1.416040	-1.669463
O	1.029924	-2.235662	0.419449
O	0.681389	1.138640	-1.964763
O	0.287196	1.330200	1.274504
O	0.252269	4.803092	0.414443
N	-2.489625	-0.804144	0.581859
C	4.393174	-0.032971	-0.290900
C	3.343750	-1.815243	0.821131
C	4.447144	-1.553936	-0.200286
C	4.360146	0.392200	1.196304
C	3.628779	-0.757818	1.915644
C	3.098356	0.363071	-0.912147
C	1.996961	-1.525710	0.201341
C	1.926631	-0.333564	-0.643207
C	0.689803	0.185746	-1.173964
C	-0.641904	-0.415541	-0.858081
C	-1.280781	-0.309507	0.382969
C	-1.326992	-1.023983	-1.896316
C	-0.642092	0.331585	1.588079
C	-2.586981	-1.559672	-1.674205
C	-3.113584	-1.426161	-0.405762
C	-4.483796	-1.937001	-0.048470
C	-0.295040	2.574927	0.947195
C	0.831647	3.568147	0.749219
C	1.206161	5.812921	0.207815
H	5.220213	0.416758	-0.840557
H	3.339191	-2.831874	1.214040
H	4.287373	-2.053167	-1.157857
H	5.415956	-1.874461	0.187413
H	5.386675	0.489161	1.550813
H	3.880097	1.360285	1.343759
H	2.718211	-0.424885	2.415762
H	4.264108	-1.201052	2.682492
H	-0.875811	-1.104189	-2.877179
H	-1.437916	0.706590	2.242764
H	-0.109778	-0.439998	2.151770
H	-3.121288	-2.049169	-2.475713
H	-0.955605	2.912327	1.756604
H	-0.902878	2.507901	0.035582
H	1.427486	3.646005	1.670228
H	1.509443	3.221356	-0.043715
H	1.891780	5.572629	-0.613893
H	0.675292	6.730310	-0.047042
H	1.808375	6.003264	1.104666
H	2.193471	1.576657	-1.997508

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	1.339121
F2	C25	1.335979
F3	C25	1.333509
O4	C15	1.297434
O4	H48	1.006143
O5	C16	1.219329
O6	C18	1.238322
O7	C22	1.399692
O7	C26	1.412613
O8	C27	1.404579
O8	C28	1.404407
N9	C20	1.321184
N9	C24	1.323490
C10	C15	1.489749
C10	C12	1.524617
C10	H29	1.090125
C10	C13	1.547138
C11	C16	1.510566
C11	C14	1.548337
C11	H30	1.089925
C11	C12	1.526123
C12	H32	1.091624
C12	H31	1.091650
C13	H34	1.090586
C13	H33	1.090339
C13	C14	1.541068
C14	H36	1.090025
C14	H35	1.090915
C15	C17	1.389449
C16	C17	1.462676
C17	C18	1.442612
C18	C19	1.494915
C19	C20	1.399861
C19	C21	1.384731
C20	C22	1.507054
C21	H37	1.082631
C21	C23	1.387036
C22	H38	1.096621
C22	H39	1.093822
C23	C24	1.379885
C23	H40	1.080512
C24	C25	1.505356
C26	C27	1.514960
C26	H41	1.097874
C26	H42	1.097724
C27	H43	1.099702
C27	H44	1.099280
C28	H47	1.096920
C28	H45	1.096822
C28	H46	1.090127

Solvation input


CPCM Dielectric	-0.03504760Eh
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	-1466.66198651	Eh
Nuclear Repulsion	2851.01683921	Eh
Electronic Energy	-4317.67882572	Eh
One Electron Energy	-7680.83644247	Eh
Two Electron Energy	3363.15761675	Eh
Potential Energy	-2927.49575063	Eh
Kinetic Energy	1460.83376412	Eh
Virial Ratio	2.00398965
Dispersion correction	-0.027583515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.38931	-44.67104	3.71827
y	27.55596	-26.86986	0.68610
z	7.76735	-8.16041	-0.39305
μ [Debye]			9.66243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66198651	Eh
Final Single Point Energy	-1466.68957002
CPCM Dielectric	-0.0350476	Eh
Nuclear Repulsion	2851.01683921	Eh
Dispersion correction	-0.027583515	Eh

Report data

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