bicyclopyrone_CONF654_octanol

Title:	bicyclopyrone_CONF654_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377078
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_CONF654_octanol
F	-4.885492	-2.855761	0.904216
F	-5.503301	-0.827250	0.541214
F	-4.749118	-2.021279	-1.075739
O	0.776391	-1.905978	-0.645028
O	3.129221	1.397556	1.740830
O	0.661695	1.330785	1.966030
O	-0.726512	2.258166	-0.682518
O	2.074808	2.938834	-1.012425
N	-2.704482	-0.423931	-0.389361
C	3.152668	-1.800829	-0.793542
C	4.316085	-0.162839	0.418294
C	4.187253	-1.680118	0.320648
C	3.665733	-0.793890	-1.851918
C	4.474061	0.252904	-1.062013
C	1.800527	-1.347572	-0.291191
C	3.033120	0.378514	0.948839
C	1.806900	-0.186884	0.602447
C	0.612632	0.379705	1.176605
C	-0.733944	-0.216572	0.916700
C	-1.500641	0.088493	-0.212915
C	-1.270305	-1.058680	1.872868
C	-0.995499	1.013316	-1.280732
C	-2.530121	-1.605039	1.673337
C	-3.196748	-1.255341	0.516639
C	-4.586511	-1.749200	0.218646
C	-0.294842	3.254330	-1.581639
C	1.138032	3.081757	-2.052178
C	2.227381	4.080565	-0.203706
H	3.053127	-2.809007	-1.195618
H	5.141493	0.182377	1.041109
H	3.883749	-2.152865	1.256306
H	5.138353	-2.119414	0.014312
H	4.302988	-1.318461	-2.563822
H	2.853026	-0.349867	-2.428240
H	4.146761	1.274575	-1.248324
H	5.532874	0.204484	-1.317281
H	-0.706789	-1.311129	2.762190
H	-0.103147	0.577894	-1.749117
H	-1.759013	1.100686	-2.062572
H	-2.957062	-2.272865	2.408072
H	-0.416072	4.205544	-1.058188
H	-0.940746	3.299067	-2.469354
H	1.238277	2.191162	-2.677280
H	1.379639	3.944365	-2.690516
H	1.400361	4.220384	0.500022
H	3.143817	3.961107	0.373795
H	2.324087	4.995955	-0.800104
H	2.195607	1.646632	2.027268

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	1.335617
F2	C25	1.339607
F3	C25	1.332629
O4	C15	1.218964
O5	C16	1.294192
O5	H48	1.007830
O6	C18	1.236993
O7	C26	1.409645
O7	C22	1.407077
O8	C28	1.407428
O8	C27	1.406792
N9	C20	1.320206
N9	C24	1.324539
C10	C15	1.511980
C10	C13	1.548329
C10	H29	1.089952
C10	C12	1.525240
C11	H30	1.090124
C11	C12	1.525866
C11	C16	1.490148
C11	C14	1.545674
C12	H32	1.091519
C12	H31	1.091357
C13	H33	1.089989
C13	H34	1.090778
C13	C14	1.540494
C14	H35	1.088875
C14	H36	1.090225
C15	C17	1.464864
C16	C17	1.394015
C17	C18	1.441165
C18	C19	1.495448
C19	C20	1.398899
C19	C21	1.382420
C20	C22	1.500233
C21	H37	1.082670
C21	C23	1.387608
C22	H38	1.097847
C22	H39	1.096294
C23	H40	1.080789
C23	C24	1.380084
C24	C25	1.504705
C26	H41	1.092477
C26	H42	1.098741
C26	C27	1.517997
C27	H44	1.099974
C27	H43	1.092685
C28	H45	1.094872
C28	H46	1.089786
C28	H47	1.096805

Solvation input


CPCM Dielectric	-0.03904669Eh
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	-1466.66035438	Eh
Nuclear Repulsion	2886.60138281	Eh
Electronic Energy	-4353.26173719	Eh
One Electron Energy	-7753.14460809	Eh
Two Electron Energy	3399.88287090	Eh
Potential Energy	-2927.50736635	Eh
Kinetic Energy	1460.84701197	Eh
Virial Ratio	2.00397943
Dispersion correction	-0.028968604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.86265	-47.10773	3.75492
y	23.24859	-22.54299	0.70560
z	-11.60752	11.44941	-0.15811
μ [Debye]			9.71961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66035438	Eh
Final Single Point Energy	-1466.68932299
CPCM Dielectric	-0.03904669	Eh
Nuclear Repulsion	2886.60138281	Eh
Dispersion correction	-0.028968604	Eh

Report data

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