bicyclopyrone_CONF744_octanol

Title:	bicyclopyrone_CONF744_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377063
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_CONF744_octanol
F	-5.007763	-2.830315	-0.906702
F	-4.575639	-2.496339	1.178861
F	-5.519386	-0.955621	0.019292
O	0.841401	-1.646437	0.966299
O	2.943875	1.505141	-1.823581
O	0.460647	1.312819	-1.914699
O	-0.160884	1.450704	1.411288
O	2.054113	3.263861	0.704722
N	-2.915465	-0.266664	0.292103
C	3.198436	-1.321375	1.115572
C	4.230945	0.263383	-0.272998
C	3.990569	-0.020401	1.207079
C	4.005861	-2.145127	0.083933
C	4.708487	-1.104734	-0.810048
C	1.818425	-1.041075	0.562275
C	2.917828	0.603382	-0.892295
C	1.748082	-0.032582	-0.496005
C	0.504815	0.398869	-1.082148
C	-0.793573	-0.275017	-0.772713
C	-1.731703	0.286110	0.098115
C	-1.139402	-1.421188	-1.465264
C	-1.447247	1.549965	0.854505
C	-2.390637	-1.986676	-1.271987
C	-3.235630	-1.363916	-0.374453
C	-4.591896	-1.914517	-0.028244
C	0.249833	2.600414	2.119811
C	0.828204	3.689254	1.246998
C	2.682588	4.272666	-0.044642
H	3.090500	-1.841779	2.067271
H	4.944554	1.064032	-0.468570
H	3.458607	0.784600	1.717772
H	4.939327	-0.178606	1.723095
H	4.737535	-2.757385	0.611856
H	3.374671	-2.830441	-0.483458
H	4.490840	-1.235270	-1.870311
H	5.791798	-1.160054	-0.699414
H	-0.440308	-1.877575	-2.154902
H	-1.534093	2.407129	0.172257
H	-2.210967	1.679069	1.630048
H	-2.673346	-2.882926	-1.805238
H	1.003929	2.272890	2.840154
H	-0.582892	3.021175	2.696435
H	0.124019	3.975387	0.452502
H	0.968003	4.580417	1.875165
H	2.102858	4.554675	-0.931448
H	2.847354	5.179820	0.549896
H	3.654474	3.904666	-0.371352
H	1.997196	1.659453	-2.120786

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	1.335410
F2	C25	1.340106
F3	C25	1.334908
O4	C15	1.218308
O5	C16	1.296588
O5	H48	1.004163
O6	C18	1.237092
O7	C26	1.411569
O7	C22	1.405201
O8	C28	1.405068
O8	C27	1.406370
N9	C20	1.320789
N9	C24	1.323165
C10	C12	1.525904
C10	C13	1.547508
C10	C15	1.512989
C10	H29	1.090047
C11	C12	1.526087
C11	C16	1.491108
C11	H30	1.090195
C11	C14	1.545384
C12	H31	1.091704
C12	H32	1.091532
C13	H33	1.090371
C13	H34	1.090866
C13	C14	1.541202
C14	H35	1.090214
C14	H36	1.090350
C15	C17	1.463545
C16	C17	1.389173
C17	C18	1.440634
C18	C19	1.495220
C19	C20	1.397603
C19	C21	1.383088
C20	C22	1.500123
C21	H37	1.082877
C21	C23	1.386622
C22	H38	1.098970
C22	H39	1.096085
C23	C24	1.381090
C23	H40	1.080530
C24	C25	1.504154
C26	H41	1.093081
C26	C27	1.510592
C26	H42	1.096798
C27	H44	1.099231
C27	H43	1.099533
C28	H47	1.089369
C28	H46	1.097065
C28	H45	1.096376

Solvation input


CPCM Dielectric	-0.03861908Eh
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	-1466.66207616	Eh
Nuclear Repulsion	2882.68483249	Eh
Electronic Energy	-4349.34690865	Eh
One Electron Energy	-7745.72338507	Eh
Two Electron Energy	3396.37647642	Eh
Potential Energy	-2927.51810352	Eh
Kinetic Energy	1460.85602736	Eh
Virial Ratio	2.00397442
Dispersion correction	-0.028426736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.76705	-48.30008	3.46697
y	24.80737	-23.40710	1.40027
z	4.73923	-5.36433	-0.62511
μ [Debye]			9.63587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66207616	Eh
Final Single Point Energy	-1466.6905029
CPCM Dielectric	-0.03861908	Eh
Nuclear Repulsion	2882.68483249	Eh
Dispersion correction	-0.028426736	Eh

Report data

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