bicyclopyrone_CONF1017_octanol

Title:	bicyclopyrone_CONF1017_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/297714
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF1017_octanol
F	4.409885	2.974210	-0.579174
F	5.211735	2.222243	1.269056
F	5.316351	1.028425	-0.517371
O	-0.768886	1.863611	-0.700921
O	-3.051418	-1.380099	1.825308
O	-0.602544	-1.337826	1.970092
O	0.702189	-2.230889	-0.703781
O	-2.109746	-2.945224	-0.923146
N	2.708067	0.457174	-0.430793
C	-3.146976	1.756726	-0.781997
C	-4.302993	0.138565	0.481676
C	-4.148205	1.652886	0.365097
C	-3.688751	0.738596	-1.813239
C	-4.480722	-0.295452	-0.989683
C	-1.782728	1.307354	-0.317423
C	-3.027998	-0.435134	1.024620
C	-1.771937	0.155509	0.592715
C	-0.600910	-0.359943	1.120573
C	0.748002	0.208431	0.881405
C	1.512449	-0.075018	-0.255244
C	1.283880	1.031213	1.854946
C	1.013467	-1.004896	-1.321400
C	2.541240	1.583793	1.663088
C	3.201489	1.268930	0.492555
C	4.544290	1.869527	0.166783
C	0.238790	-3.227578	-1.587774
C	-1.211628	-3.054326	-1.999887
C	-2.237782	-4.109385	-0.143358
H	-3.057704	2.759895	-1.198997
H	-5.131513	-0.181822	1.113658
H	-3.809125	2.130803	1.286559
H	-5.099990	2.108234	0.084645
H	-4.341004	1.257038	-2.516250
H	-2.890783	0.283775	-2.402998
H	-4.154081	-1.319129	-1.166594
H	-5.542741	-0.255707	-1.233643
H	0.721904	1.261818	2.750905
H	0.142283	-0.559277	-1.820287
H	1.794808	-1.125732	-2.080573
H	2.969043	2.236151	2.410990
H	0.381321	-4.180655	-1.072804
H	0.849993	-3.268909	-2.499462
H	-1.339484	-2.146861	-2.595368
H	-1.472237	-3.900888	-2.652025
H	-2.378519	-5.004082	-0.762060
H	-1.378299	-4.282974	0.512452
H	-3.121030	-3.994203	0.484674
H	-1.574933	-1.601406	2.114226

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	1.339717
F2	C25	1.336000
F3	C25	1.331014
O4	C15	1.218346
O5	C16	1.238793
O6	C18	1.295353
O6	H48	1.017737
O7	C26	1.410522
O7	C22	1.407624
O8	C28	1.407030
O8	C27	1.406375
N9	C24	1.324758
N9	C20	1.320435
C10	C13	1.547116
C10	C12	1.526128
C10	C15	1.509615
C10	H29	1.090049
C11	C14	1.544298
C11	C12	1.526669
C11	C16	1.499844
C11	H30	1.090181
C12	H31	1.092004
C12	H32	1.091737
C13	C14	1.541012
C13	H34	1.091527
C13	H33	1.090156
C14	H36	1.090404
C14	H35	1.088993
C15	C17	1.468065
C16	C17	1.453647
C17	C18	1.384063
C18	C19	1.483177
C19	C20	1.398819
C19	C21	1.382721
C20	C22	1.500115
C21	C23	1.386762
C21	H37	1.082469
C22	H38	1.098374
C22	H39	1.096102
C23	C24	1.380295
C23	H40	1.080714
C24	C25	1.506638
C26	C27	1.517750
C26	H42	1.098386
C26	H41	1.092641
C27	H44	1.099940
C27	H43	1.092903
C28	H45	1.096851
C28	H46	1.094957
C28	H47	1.089871

Solvation input


CPCM Dielectric	-0.03664799Eh
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	-1466.65875299	Eh
Nuclear Repulsion	2891.63866550	Eh
Electronic Energy	-4358.29741849	Eh
One Electron Energy	-7762.97018322	Eh
Two Electron Energy	3404.67276473	Eh
Potential Energy	-2927.49959687	Eh
Kinetic Energy	1460.84084388	Eh
Virial Ratio	2.00398258
Dispersion correction	-0.029135192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.19843	47.37019	-2.82823
y	-24.33577	23.60619	-0.72958
z	-10.79235	10.66852	-0.12383
μ [Debye]			7.43081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65875299	Eh
CPCM Dielectric	-0.03664799	Eh
Nuclear Repulsion	2891.6386655	Eh
Dispersion correction	-0.029135192	Eh

Report data

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