bicyclopyrone_CONF1427_octanol

Title:	bicyclopyrone_CONF1427_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377136
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_CONF1427_octanol
F	-5.146649	-0.001780	-1.535505
F	-4.962896	-1.843352	-0.432832
F	-4.862007	0.043295	0.594073
O	3.704419	0.520159	-2.124586
O	0.975907	-1.665516	1.031174
O	1.280256	0.652755	-2.442811
O	0.573801	2.324354	-0.052116
O	-1.311674	1.513577	2.173845
N	-2.497450	0.667645	-0.623149
C	4.684110	-0.558989	-0.269559
C	3.329190	-1.560634	1.358892
C	4.442409	-1.915839	0.379247
C	4.768346	0.388033	0.951230
C	3.835469	-0.246258	2.000424
C	3.479993	-0.178905	-1.059998
C	2.050943	-1.285695	0.599524
C	2.193122	-0.514158	-0.637036
C	1.085193	-0.006455	-1.411168
C	-0.346867	-0.240641	-1.060347
C	-1.196307	0.837393	-0.785330
C	-0.899443	-1.504995	-1.173460
C	-0.681119	2.250742	-0.683597
C	-2.264119	-1.675404	-1.002024
C	-3.011153	-0.546545	-0.725547
C	-4.501384	-0.594377	-0.523112
C	0.577966	2.700369	1.310075
C	0.082167	1.653391	2.279668
C	-1.807035	0.390902	2.855827
H	5.569470	-0.508965	-0.903510
H	3.130965	-2.334564	2.100204
H	4.168832	-2.696523	-0.332818
H	5.336712	-2.244584	0.911897
H	5.800617	0.407568	1.301357
H	4.497279	1.414838	0.703525
H	3.016773	0.415768	2.287545
H	4.382507	-0.481341	2.913414
H	-0.277369	-2.358961	-1.406775
H	-0.565623	2.651959	-1.695805
H	-1.435267	2.868973	-0.189061
H	-2.706424	-2.657426	-1.087134
H	0.017119	3.633350	1.452758
H	1.620912	2.913280	1.555169
H	0.590498	0.699614	2.093796
H	0.368937	1.971280	3.293577
H	-1.617665	0.444932	3.935429
H	-2.885223	0.351536	2.702714
H	-1.370500	-0.544754	2.486161
H	2.799880	0.749483	-2.521771

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	1.338834
F2	C25	1.334572
F3	C25	1.335955
O4	H48	1.014168
O4	C15	1.293215
O5	C16	1.219134
O6	C18	1.239716
O7	C26	1.413142
O7	C22	1.406773
O8	C28	1.403881
O8	C27	1.404827
N9	C20	1.322154
N9	C24	1.322359
C10	C12	1.523289
C10	H29	1.090073
C10	C15	1.489683
C10	C13	1.547344
C11	C14	1.547729
C11	C16	1.512001
C11	H30	1.089864
C11	C12	1.524838
C12	H31	1.091489
C12	H32	1.091589
C13	C14	1.540582
C13	H34	1.090488
C13	H33	1.090208
C14	H35	1.091320
C14	H36	1.089984
C15	C17	1.395467
C16	C17	1.464433
C17	C18	1.443797
C18	C19	1.492888
C19	C21	1.384459
C19	C20	1.399764
C20	C22	1.507755
C21	H37	1.081975
C21	C23	1.385919
C22	H38	1.094934
C22	H39	1.093396
C23	C24	1.381601
C23	H40	1.080391
C24	C25	1.504678
C26	H42	1.092309
C26	H41	1.097889
C26	C27	1.510659
C27	H44	1.100592
C27	H43	1.096649
C28	H45	1.097415
C28	H46	1.089717
C28	H47	1.096662

Solvation input


CPCM Dielectric	-0.03489249Eh
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	-1466.65941716	Eh
Nuclear Repulsion	2928.65530278	Eh
Electronic Energy	-4395.31471994	Eh
One Electron Energy	-7836.88723262	Eh
Two Electron Energy	3441.57251267	Eh
Potential Energy	-2927.51033441	Eh
Kinetic Energy	1460.85091725	Eh
Virial Ratio	2.00397611
Dispersion correction	-0.030177660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.10429	-39.34115	3.76314
y	6.04534	-7.00770	-0.96237
z	19.99336	-18.98992	1.00344
μ [Debye]			10.19709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65941716	Eh
Final Single Point Energy	-1466.68959482
CPCM Dielectric	-0.03489249	Eh
Nuclear Repulsion	2928.65530278	Eh
Dispersion correction	-0.030177660	Eh

Report data

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