bicyclopyrone_CONF738_octanol

Title:	bicyclopyrone_CONF738_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377065
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_CONF738_octanol
F	-4.656271	-3.263507	-0.368653
F	-4.940508	-1.820027	1.202326
F	-5.445113	-1.314467	-0.825421
O	0.924250	-1.488982	1.217260
O	2.936997	1.473708	-1.831139
O	0.449886	1.353393	-1.758641
O	-0.248955	1.579651	1.415973
O	1.916144	3.404297	0.601464
N	-2.930409	-0.275422	0.306428
C	3.300567	-1.337668	1.112925
C	4.289399	0.173496	-0.388000
C	4.172231	-0.084993	1.111568
C	3.952552	-2.214798	0.018598
C	4.629405	-1.225713	-0.950254
C	1.895464	-0.977680	0.688961
C	2.947921	0.579497	-0.892363
C	1.787768	-0.002616	-0.397521
C	0.524927	0.430623	-0.937573
C	-0.748930	-0.282214	-0.627774
C	-1.753917	0.302733	0.145252
C	-1.005554	-1.495103	-1.240534
C	-1.533629	1.609948	0.847287
C	-2.244200	-2.094987	-1.074269
C	-3.167409	-1.433441	-0.288750
C	-4.555418	-1.966809	-0.066098
C	0.132231	2.778292	2.057781
C	0.681063	3.829676	1.123248
C	2.484751	4.359095	-0.258319
H	3.255308	-1.842343	2.077950
H	5.027485	0.928343	-0.659458
H	3.738600	0.753419	1.660633
H	5.154661	-0.296910	1.537266
H	4.691429	-2.869509	0.480883
H	3.228384	-2.861466	-0.478700
H	4.302778	-1.349546	-1.983085
H	5.712718	-1.347914	-0.942925
H	-0.248860	-1.974353	-1.848879
H	-1.648165	2.434607	0.130289
H	-2.308821	1.740076	1.611384
H	-2.461152	-3.041173	-1.549085
H	0.894817	2.510213	2.793381
H	-0.711067	3.209112	2.610974
H	-0.033124	4.052456	0.317288
H	0.799927	4.759181	1.699055
H	2.619631	5.328266	0.238126
H	3.466332	4.001914	-0.567970
H	1.876423	4.525780	-1.155438
H	1.976792	1.662829	-2.056997

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	1.335341
F2	C25	1.333694
F3	C25	1.339283
O4	C15	1.218108
O5	C16	1.296547
O5	H48	1.004377
O6	C18	1.237452
O7	C26	1.412077
O7	C22	1.405243
O8	C28	1.405055
O8	C27	1.406638
N9	C24	1.323410
N9	C20	1.320748
C10	C12	1.526104
C10	C15	1.511175
C10	H29	1.089963
C10	C13	1.546607
C11	H30	1.090071
C11	C16	1.489558
C11	C14	1.545807
C11	C12	1.526188
C12	H32	1.091465
C12	H31	1.091990
C13	H33	1.090089
C13	H34	1.090827
C13	C14	1.541134
C14	H35	1.090303
C14	H36	1.090208
C15	C17	1.463828
C16	C17	1.389129
C17	C18	1.440180
C18	C19	1.492255
C19	C21	1.382907
C19	C20	1.396328
C20	C22	1.500064
C21	H37	1.082751
C21	C23	1.386272
C22	H38	1.098757
C22	H39	1.096221
C23	H40	1.080642
C23	C24	1.380941
C24	C25	1.503537
C26	H41	1.092937
C26	H42	1.096713
C26	C27	1.509959
C27	H43	1.099666
C27	H44	1.099846
C28	H46	1.089478
C28	H45	1.097243
C28	H47	1.096663

Solvation input


CPCM Dielectric	-0.03982285Eh
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	-1466.66316035	Eh
Nuclear Repulsion	2876.24409214	Eh
Electronic Energy	-4342.90725249	Eh
One Electron Energy	-7732.87214021	Eh
Two Electron Energy	3389.96488772	Eh
Potential Energy	-2927.53794088	Eh
Kinetic Energy	1460.87478053	Eh
Virial Ratio	2.00396227
Dispersion correction	-0.028015315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.98671	-47.48525	3.50146
y	24.78065	-23.63744	1.14320
z	3.55995	-4.33740	-0.77744
μ [Debye]			9.56864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66316035	Eh
Final Single Point Energy	-1466.69117566
CPCM Dielectric	-0.03982285	Eh
Nuclear Repulsion	2876.24409214	Eh
Dispersion correction	-0.028015315	Eh

Report data

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