bicyclopyrone_CONF1562_octanol

Title:	bicyclopyrone_CONF1562_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377115
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_CONF1562_octanol
F	-4.908973	-2.144203	-1.067482
F	-4.850589	-2.998298	0.907650
F	-5.493320	-0.964962	0.630071
O	2.880794	1.598951	1.772845
O	1.026852	-1.654488	-1.069613
O	0.400156	1.443137	1.600699
O	-0.106968	1.393049	-1.560142
O	1.663555	3.512070	-0.602445
N	-2.910641	-0.358885	-0.406124
C	4.308084	0.197209	0.506190
C	3.398191	-1.469567	-0.875596
C	4.259248	-0.211875	-0.963169
C	4.644342	-1.133854	1.216200
C	4.006180	-2.222738	0.331326
C	2.940590	0.630139	0.912510
C	1.972195	-1.081324	-0.557406
C	1.808634	-0.005069	0.419320
C	0.517138	0.458931	0.860344
C	-0.747094	-0.283829	0.569537
C	-1.714567	0.195095	-0.317003
C	-1.056232	-1.386683	1.346326
C	-1.464023	1.374939	-1.207833
C	-2.311764	-1.966655	1.247736
C	-3.204386	-1.394845	0.363103
C	-4.617489	-1.885277	0.208763
C	0.289853	2.536746	-2.287054
C	0.546993	3.748732	-1.423300
C	1.868289	4.542925	0.330498
H	5.024283	0.987695	0.731083
H	3.402555	-2.070877	-1.784755
H	3.843490	0.560246	-1.613668
H	5.261476	-0.451782	-1.323068
H	5.728752	-1.242539	1.250273
H	4.290326	-1.158617	2.247004
H	3.262409	-2.815700	0.865111
H	4.763196	-2.920330	-0.027468
H	-0.328514	-1.789536	2.039604
H	-2.106620	1.294678	-2.092992
H	-1.766529	2.288800	-0.678138
H	-2.567942	-2.823091	1.854484
H	-0.460093	2.798434	-3.043375
H	1.203511	2.265341	-2.821711
H	0.719869	4.609324	-2.085828
H	-0.340264	3.995447	-0.822091
H	2.782761	4.328569	0.882502
H	1.986141	5.520488	-0.152944
H	1.041651	4.621414	1.047033
H	1.909330	1.791365	1.942401

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	1.334469
F2	C25	1.334764
F3	C25	1.338492
O4	C15	1.297054
O4	H48	1.004746
O5	C16	1.218420
O6	C18	1.237122
O7	C26	1.412059
O7	C22	1.402158
O8	C28	1.405333
O8	C27	1.405889
N9	C20	1.321147
N9	C24	1.323333
C10	H29	1.090131
C10	C15	1.490827
C10	C13	1.545611
C10	C12	1.526024
C11	H30	1.090029
C11	C16	1.511768
C11	C12	1.526721
C11	C14	1.547119
C12	H32	1.091579
C12	H31	1.091867
C13	H34	1.090182
C13	H33	1.090375
C13	C14	1.541402
C14	H36	1.090156
C14	H35	1.090745
C15	C17	1.388542
C16	C17	1.462556
C17	C18	1.441444
C18	C19	1.494839
C19	C20	1.396898
C19	C21	1.383927
C20	C22	1.499461
C21	C23	1.386524
C21	H37	1.082820
C22	H39	1.098740
C22	H38	1.096758
C23	H40	1.080395
C23	C24	1.380694
C24	C25	1.503730
C26	C27	1.510332
C26	H41	1.096778
C26	H42	1.092836
C27	H44	1.099793
C27	H43	1.099749
C28	H47	1.096774
C28	H46	1.096921
C28	H45	1.089457

Solvation input


CPCM Dielectric	-0.03969065Eh
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	-1466.66304148	Eh
Nuclear Repulsion	2869.88915660	Eh
Electronic Energy	-4336.55219808	Eh
One Electron Energy	-7720.15741575	Eh
Two Electron Energy	3383.60521767	Eh
Potential Energy	-2927.52226296	Eh
Kinetic Energy	1460.85922148	Eh
Virial Ratio	2.00397288
Dispersion correction	-0.027611815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.05884	-46.72100	3.33783
y	24.02246	-22.86154	1.16092
z	-4.20547	4.87313	0.66767
μ [Debye]			9.14151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66304148	Eh
Final Single Point Energy	-1466.69065329
CPCM Dielectric	-0.03969065	Eh
Nuclear Repulsion	2869.8891566	Eh
Dispersion correction	-0.027611815	Eh

Report data

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