bicyclopyrone_CONF1500_octanol

Title:	bicyclopyrone_CONF1500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377121
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_CONF1500_octanol
F	-4.229739	-3.056832	0.724506
F	-5.139602	-1.112277	0.744346
F	-5.163516	-2.288992	-1.057283
O	3.137273	1.541830	-1.546746
O	1.016908	-2.351594	0.014613
O	0.685531	1.310407	-1.899053
O	0.373254	1.274599	1.309530
O	0.134449	4.783291	0.660930
N	-2.409204	-0.833912	0.601877
C	4.375811	-0.053597	-0.312558
C	3.310610	-1.963114	0.547554
C	4.438399	-1.574686	-0.404793
C	4.297222	0.188523	1.213882
C	3.556899	-1.044156	1.769091
C	3.094473	0.409325	-0.915442
C	1.979218	-1.607821	-0.071094
C	1.919359	-0.312779	-0.749931
C	0.687812	0.282962	-1.208289
C	-0.645218	-0.316516	-0.900873
C	-1.209853	-0.327576	0.380479
C	-1.398968	-0.802948	-1.954045
C	-0.492617	0.210745	1.593036
C	-2.653910	-1.343522	-1.712269
C	-3.099515	-1.344146	-0.406768
C	-4.417425	-1.949464	-0.003685
C	-0.281362	2.508097	1.099738
C	0.787165	3.564099	0.904024
C	1.028117	5.843915	0.439506
H	5.214622	0.462156	-0.780002
H	3.304585	-3.019696	0.815047
H	4.307728	-1.954979	-1.419533
H	5.398730	-1.936357	-0.032231
H	5.312014	0.249725	1.607868
H	3.801886	1.127965	1.462233
H	2.629738	-0.778841	2.279334
H	4.174197	-1.573170	2.495201
H	-1.007186	-0.784911	-2.963109
H	-1.243599	0.485653	2.343304
H	0.112727	-0.587972	2.031779
H	-3.241812	-1.740828	-2.527050
H	-0.908899	2.761012	1.964470
H	-0.937150	2.472042	0.220040
H	1.423133	3.624853	1.799576
H	1.441342	3.290484	0.063892
H	1.660158	5.674995	-0.441874
H	0.441876	6.748116	0.271471
H	1.687845	6.016772	1.299624
H	2.206106	1.739125	-1.871375

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	1.338563
F2	C25	1.334905
F3	C25	1.334916
O4	C15	1.297283
O4	H48	1.005675
O5	C16	1.219256
O6	C18	1.238064
O7	C22	1.400676
O7	C26	1.412109
O8	C27	1.404123
O8	C28	1.404491
N9	C20	1.320544
N9	C24	1.324475
C10	C13	1.547520
C10	C12	1.525168
C10	C15	1.489830
C10	H29	1.090004
C11	C14	1.548320
C11	H30	1.089933
C11	C16	1.510484
C11	C12	1.526352
C12	H32	1.091716
C12	H31	1.091510
C13	H34	1.090682
C13	H33	1.090309
C13	C14	1.541374
C14	H36	1.090022
C14	H35	1.091040
C15	C17	1.389144
C16	C17	1.463399
C17	C18	1.442812
C18	C19	1.493602
C19	C21	1.383447
C19	C20	1.400285
C20	C22	1.508148
C21	C23	1.387644
C21	H37	1.082603
C22	H38	1.096563
C22	H39	1.094023
C23	H40	1.080439
C23	C24	1.379455
C24	C25	1.505248
C26	C27	1.514990
C26	H41	1.097966
C26	H42	1.097828
C27	H44	1.099379
C27	H43	1.100073
C28	H47	1.097690
C28	H45	1.097652
C28	H46	1.090639

Solvation input


CPCM Dielectric	-0.03542229Eh
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	-1466.66178678	Eh
Nuclear Repulsion	2855.90839016	Eh
Electronic Energy	-4322.57017695	Eh
One Electron Energy	-7690.59985490	Eh
Two Electron Energy	3368.02967795	Eh
Potential Energy	-2927.49041652	Eh
Kinetic Energy	1460.82862974	Eh
Virial Ratio	2.00399305
Dispersion correction	-0.027750069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.28780	-43.68341	3.60439
y	27.07858	-26.28358	0.79501
z	7.95770	-8.32646	-0.36876
μ [Debye]			9.42853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66178678	Eh
Final Single Point Energy	-1466.68953685
CPCM Dielectric	-0.03542229	Eh
Nuclear Repulsion	2855.90839016	Eh
Dispersion correction	-0.027750069	Eh

Report data

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