bicyclopyrone_CONF1479_octanol

Title:	bicyclopyrone_CONF1479_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377128
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_CONF1479_octanol
F	-5.433812	-1.859819	-1.146860
F	-4.464496	-3.249148	0.177767
F	-5.180165	-1.363619	0.930239
O	3.027886	1.357158	-1.808233
O	0.755377	-1.931830	0.670033
O	0.566701	1.213856	-2.042551
O	-0.283837	1.898882	0.846924
O	2.131679	3.388575	0.498522
N	-2.725534	-0.557851	0.494705
C	4.235676	-0.052347	-0.341325
C	3.110799	-1.678786	0.922594
C	4.178153	-1.566509	-0.161797
C	4.306641	0.457743	1.117233
C	3.541423	-0.596360	1.940489
C	2.948692	0.395055	-0.944985
C	1.758398	-1.316130	0.351405
C	1.737737	-0.186912	-0.579967
C	0.529818	0.327265	-1.180935
C	-0.809915	-0.264827	-0.878969
C	-1.531794	-0.025363	0.292925
C	-1.392891	-1.050447	-1.860244
C	-1.007632	0.836243	1.402507
C	-2.639789	-1.610543	-1.640118
C	-3.254799	-1.334302	-0.433495
C	-4.592188	-1.945635	-0.109571
C	0.246841	2.773321	1.815283
C	0.980933	3.892731	1.128609
C	2.851764	4.379482	-0.189737
H	5.068125	0.298674	-0.951403
H	3.043193	-2.669422	1.372312
H	3.933257	-2.105362	-1.079117
H	5.137459	-1.940982	0.200619
H	5.354313	0.505256	1.414966
H	3.896914	1.461031	1.229237
H	2.692470	-0.173122	2.479475
H	4.192008	-1.049760	2.688565
H	-0.870622	-1.245097	-2.788458
H	-1.855163	1.191997	2.001273
H	-0.379069	0.230994	2.072524
H	-3.102009	-2.236071	-2.391697
H	0.919799	2.240105	2.501382
H	-0.555347	3.208864	2.425054
H	0.316732	4.386461	0.405288
H	1.243864	4.644887	1.885091
H	3.766661	3.930833	-0.574929
H	2.285702	4.788565	-1.035147
H	3.131852	5.214409	0.463874
H	2.089640	1.556535	-2.120404

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	1.338530
F2	C25	1.340901
F3	C25	1.328783
O4	C15	1.295033
O4	H48	1.008716
O5	C16	1.219287
O6	C18	1.236845
O7	C22	1.400626
O7	C26	1.408539
O8	C28	1.405034
O8	C27	1.405489
N9	C20	1.322601
N9	C24	1.320815
C10	H29	1.090129
C10	C12	1.525852
C10	C15	1.490269
C10	C13	1.546809
C11	C16	1.512205
C11	C14	1.546995
C11	H30	1.090035
C11	C12	1.525698
C12	H32	1.091716
C12	H31	1.091702
C13	H34	1.089499
C13	H33	1.090192
C13	C14	1.540923
C14	H36	1.090161
C14	H35	1.091035
C15	C17	1.392241
C16	C17	1.463904
C17	C18	1.443817
C18	C19	1.495540
C19	C20	1.397064
C19	C21	1.385626
C20	C22	1.499428
C21	H37	1.082698
C21	C23	1.384528
C22	H39	1.100155
C22	H38	1.096992
C23	C24	1.382203
C23	H40	1.081575
C24	C25	1.505744
C26	H41	1.099056
C26	H42	1.097736
C26	C27	1.504490
C27	H44	1.098698
C27	H43	1.099148
C28	H47	1.096704
C28	H46	1.096582
C28	H45	1.089355

Solvation input


CPCM Dielectric	-0.03697813Eh
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	-1466.66367330	Eh
Nuclear Repulsion	2878.90621669	Eh
Electronic Energy	-4345.56988999	Eh
One Electron Energy	-7737.98760118	Eh
Two Electron Energy	3392.41771120	Eh
Potential Energy	-2927.51921306	Eh
Kinetic Energy	1460.85553976	Eh
Virial Ratio	2.00397584
Dispersion correction	-0.028177505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.95776	-48.40229	3.55546
y	26.79766	-25.59821	1.19945
z	9.78414	-9.60948	0.17466
μ [Debye]			9.54800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6636733	Eh
Final Single Point Energy	-1466.6918508
CPCM Dielectric	-0.03697813	Eh
Nuclear Repulsion	2878.90621669	Eh
Dispersion correction	-0.028177505	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License