bicyclopyrone_CONF828_octanol

Title:	bicyclopyrone_CONF828_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377056
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_CONF828_octanol
F	-5.086297	-2.661834	-1.122735
F	-4.388503	-2.975895	0.886482
F	-5.424162	-1.158943	0.380581
O	0.671361	-1.350209	1.214887
O	3.000576	1.381800	-1.825349
O	0.518640	1.241154	-2.025305
O	-0.375095	1.984666	0.839092
O	2.166560	3.321804	0.522679
N	-3.001703	-0.213793	0.091853
C	3.053999	-1.282835	1.265742
C	4.192186	0.185559	-0.168701
C	3.929202	-0.033717	1.317327
C	3.790885	-2.186869	0.248921
C	4.601973	-1.226421	-0.643184
C	1.694173	-0.904510	0.724876
C	2.908635	0.554088	-0.831760
C	1.699389	0.006635	-0.421262
C	0.497930	0.410638	-1.109830
C	-0.809060	-0.253659	-0.819796
C	-1.834023	0.375236	-0.115190
C	-1.050780	-1.509873	-1.353502
C	-1.697151	1.764221	0.431768
C	-2.280796	-2.111766	-1.155139
C	-3.216092	-1.415357	-0.409296
C	-4.540856	-2.045693	-0.067520
C	-0.135492	3.339882	1.147978
C	1.286373	3.536374	1.597777
C	3.485580	3.699203	0.824491
H	2.921468	-1.767069	2.233128
H	4.947940	0.940382	-0.387023
H	3.446722	0.814595	1.805879
H	4.865228	-0.234830	1.841680
H	4.452053	-2.866937	0.786157
H	3.101689	-2.808554	-0.324052
H	4.427586	-1.378992	-1.708450
H	5.672821	-1.346097	-0.475254
H	-0.281882	-2.022786	-1.917622
H	-1.993081	2.480057	-0.349918
H	-2.403589	1.893277	1.260757
H	-2.485317	-3.092884	-1.561729
H	-0.797672	3.672108	1.958121
H	-0.345325	3.977868	0.278384
H	1.370990	4.565289	1.974468
H	1.515566	2.869741	2.441615
H	3.909916	3.119812	1.653081
H	4.098314	3.532917	-0.061111
H	3.554854	4.761439	1.091006
H	2.069919	1.545894	-2.167390

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	1.338138
F2	C25	1.341122
F3	C25	1.329417
O4	C15	1.218566
O5	H48	1.005008
O5	C16	1.296449
O6	C18	1.236236
O7	C26	1.410472
O7	C22	1.400836
O8	C28	1.404754
O8	C27	1.405918
N9	C20	1.324122
N9	C24	1.319420
C10	C15	1.511553
C10	C12	1.526086
C10	H29	1.089900
C10	C13	1.547321
C11	H30	1.090223
C11	C16	1.490961
C11	C14	1.544910
C11	C12	1.524966
C12	H32	1.091576
C12	H31	1.091377
C13	H34	1.090771
C13	C14	1.541485
C13	H33	1.090073
C14	H35	1.090174
C14	H36	1.090522
C15	C17	1.464187
C16	C17	1.389420
C17	C18	1.442514
C18	C19	1.494534
C19	C20	1.393746
C19	C21	1.386126
C20	C22	1.499058
C21	H37	1.082827
C21	C23	1.383677
C22	H38	1.100468
C22	H39	1.096783
C23	C24	1.384213
C23	H40	1.081544
C24	C25	1.506364
C26	C27	1.504204
C26	H41	1.097811
C26	H42	1.098749
C27	H44	1.099542
C27	H43	1.098964
C28	H46	1.089672
C28	H47	1.097349
C28	H45	1.096502

Solvation input


CPCM Dielectric	-0.04020926Eh
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	-1466.66309231	Eh
Nuclear Repulsion	2881.58316024	Eh
Electronic Energy	-4348.24625255	Eh
One Electron Energy	-7743.43607441	Eh
Two Electron Energy	3395.18982186	Eh
Potential Energy	-2927.52785434	Eh
Kinetic Energy	1460.86476203	Eh
Virial Ratio	2.00396911
Dispersion correction	-0.028398683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.32174	-49.50318	3.81856
y	23.78391	-22.91180	0.87211
z	7.79646	-7.72859	0.06787
μ [Debye]			9.95741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66309231	Eh
Final Single Point Energy	-1466.69149099
CPCM Dielectric	-0.04020926	Eh
Nuclear Repulsion	2881.58316024	Eh
Dispersion correction	-0.028398683	Eh

Report data

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