bicyclopyrone_CONF939_octanol

Title:	bicyclopyrone_CONF939_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377042
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_CONF939_octanol
F	4.536309	2.410826	-0.988740
F	4.950713	2.728921	1.101120
F	5.379253	0.826070	0.190788
O	-0.958224	2.176144	-0.431267
O	-3.134180	-1.366611	1.752683
O	-0.718929	-1.160520	2.050876
O	-0.117026	-1.627587	-1.014440
O	-0.960116	-4.525665	-1.454878
N	2.537650	0.653236	-0.419599
C	-3.270967	1.776475	-0.853166
C	-4.378285	0.017000	0.261605
C	-4.396040	1.539100	0.151663
C	-3.546397	0.710206	-1.939158
C	-4.286366	-0.431708	-1.215086
C	-1.937249	1.484152	-0.210198
C	-3.125246	-0.408093	0.964759
C	-1.903230	0.310251	0.666407
C	-0.725114	-0.175164	1.209695
C	0.627597	0.374430	0.958980
C	1.321573	0.172088	-0.240376
C	1.260974	1.055849	1.983025
C	0.718838	-0.573431	-1.403940
C	2.534991	1.567329	1.781258
C	3.117537	1.344305	0.550788
C	4.501011	1.836199	0.215128
C	0.573586	-2.792573	-0.605331
C	-0.405158	-3.910230	-0.318698
C	-2.007794	-3.823359	-2.080259
H	-3.249910	2.787884	-1.259264
H	-5.240624	-0.407163	0.776475
H	-4.246161	2.048656	1.105959
H	-5.349958	1.876145	-0.257920
H	-4.174215	1.147931	-2.715456
H	-2.631606	0.371786	-2.429367
H	-3.787079	-1.395420	-1.327393
H	-5.297127	-0.553895	-1.606113
H	0.760538	1.213095	2.930085
H	0.110057	0.120699	-1.990953
H	1.531604	-0.913098	-2.057032
H	3.034350	2.112190	2.569286
H	1.155658	-2.606730	0.307393
H	1.286044	-3.108831	-1.379144
H	0.144640	-4.690074	0.213824
H	-1.192425	-3.552317	0.360303
H	-1.663040	-2.983606	-2.690169
H	-2.526313	-4.523337	-2.737289
H	-2.735889	-3.443989	-1.353099
H	-1.690806	-1.462959	2.152957

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	1.334444
F2	C25	1.335727
F3	C25	1.338754
O4	C15	1.219104
O5	C16	1.240831
O6	C18	1.295589
O6	H48	1.022954
O7	C26	1.414746
O7	C22	1.400580
O8	C28	1.407823
O8	C27	1.406287
N9	C20	1.320026
N9	C24	1.324951
C10	H29	1.090095
C10	C13	1.546664
C10	C15	1.509193
C10	C12	1.527029
C11	H30	1.090245
C11	C12	1.526169
C11	C16	1.498411
C11	C14	1.546093
C12	H32	1.091475
C12	H31	1.092150
C13	H33	1.090136
C13	H34	1.091639
C13	C14	1.541364
C14	H35	1.091165
C14	H36	1.090628
C15	C17	1.465482
C16	C17	1.448570
C17	C18	1.385188
C18	C19	1.481465
C19	C20	1.400357
C19	C21	1.383534
C20	C22	1.507637
C21	C23	1.387603
C21	H37	1.082629
C22	H39	1.096582
C22	H38	1.094082
C23	H40	1.080380
C23	C24	1.379549
C24	C25	1.506196
C26	C27	1.513029
C26	H41	1.098367
C26	H42	1.098363
C27	H43	1.092710
C27	H44	1.099515
C28	H45	1.093632
C28	H47	1.096725
C28	H46	1.091109

Solvation input


CPCM Dielectric	-0.03496491Eh
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	-1466.65933472	Eh
Nuclear Repulsion	2876.12028377	Eh
Electronic Energy	-4342.77961850	Eh
One Electron Energy	-7730.34713484	Eh
Two Electron Energy	3387.56751635	Eh
Potential Energy	-2927.49154225	Eh
Kinetic Energy	1460.83220752	Eh
Virial Ratio	2.00398891
Dispersion correction	-0.028864098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.54489	45.08670	-2.45819
y	-22.52069	22.68053	0.15984
z	-11.00808	11.71886	0.71077
μ [Debye]			6.51684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65933472	Eh
Final Single Point Energy	-1466.68819882
CPCM Dielectric	-0.03496491	Eh
Nuclear Repulsion	2876.12028377	Eh
Dispersion correction	-0.028864098	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License