bicyclopyrone_CONF706_octanol

Title:	bicyclopyrone_CONF706_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377066
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_CONF706_octanol
F	-4.785039	-1.393200	1.285957
F	-5.367467	-1.354816	-0.784473
F	-4.727197	-3.199632	0.118145
O	0.561884	-0.717761	1.554363
O	3.461610	0.145235	-2.050434
O	1.080621	-0.375999	-2.553683
O	0.009112	1.891908	-0.701744
O	1.466339	3.817832	0.900754
N	-2.721965	-0.311316	-0.111260
C	2.873230	-0.308979	1.963174
C	4.289979	0.203094	0.166168
C	3.735588	0.835047	1.438271
C	3.787663	-1.546634	1.795092
C	4.762456	-1.183726	0.657974
C	1.654929	-0.456031	1.080744
C	3.164269	0.012534	-0.793396
C	1.887607	-0.309304	-0.355746
C	0.839786	-0.444094	-1.342920
C	-0.557802	-0.806285	-0.951971
C	-1.497781	0.079844	-0.416247
C	-0.956212	-2.109758	-1.196943
C	-1.212461	1.525805	-0.127827
C	-2.239597	-2.517037	-0.866320
C	-3.075869	-1.569745	-0.313312
C	-4.492977	-1.885353	0.080315
C	0.158769	3.257726	-1.014895
C	0.306004	4.162388	0.186306
C	1.667520	4.627897	2.031067
H	2.540779	-0.176091	2.992703
H	5.085915	0.774127	-0.312517
H	3.174145	1.752545	1.255003
H	4.544770	1.063978	2.134098
H	4.327367	-1.723290	2.725575
H	3.219241	-2.454025	1.586487
H	4.783528	-1.925677	-0.140711
H	5.782622	-1.087759	1.030913
H	-0.262100	-2.821957	-1.624900
H	-2.042727	2.123936	-0.524524
H	-1.210354	1.670793	0.960514
H	-2.552579	-3.536066	-1.041601
H	-0.689393	3.616217	-1.611744
H	1.050991	3.327746	-1.641299
H	0.359148	5.196710	-0.183803
H	-0.583113	4.108475	0.831352
H	1.793200	5.684755	1.765359
H	0.837969	4.556258	2.745008
H	2.576685	4.292265	2.530003
H	2.623731	-0.035126	-2.576135

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	1.334574
F2	C25	1.339425
F3	C25	1.335522
O4	C15	1.219658
O5	H48	1.005452
O5	C16	1.298524
O6	C18	1.236360
O7	C26	1.409227
O7	C22	1.398447
O8	C28	1.405093
O8	C27	1.405536
N9	C20	1.320852
N9	C24	1.322769
C10	C15	1.511478
C10	H29	1.090006
C10	C13	1.547976
C10	C12	1.525772
C11	H30	1.090290
C11	C16	1.491408
C11	C12	1.524782
C11	C14	1.545438
C12	H31	1.091150
C12	H32	1.091494
C13	H34	1.090861
C13	H33	1.090085
C13	C14	1.541091
C14	H36	1.090427
C14	H35	1.090336
C15	C17	1.462591
C16	C17	1.387438
C17	C18	1.445894
C18	C19	1.495753
C19	C21	1.384841
C19	C20	1.398494
C20	C22	1.501798
C21	C23	1.386458
C21	H37	1.082666
C22	H39	1.097958
C22	H38	1.097484
C23	H40	1.080325
C23	C24	1.379323
C24	C25	1.504243
C26	H42	1.092403
C26	H41	1.097326
C26	C27	1.510952
C27	H43	1.099830
C27	H44	1.099782
C28	H47	1.090031
C28	H45	1.096971
C28	H46	1.096813

Solvation input


CPCM Dielectric	-0.03655591Eh
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	-1466.66100925	Eh
Nuclear Repulsion	2854.22609428	Eh
Electronic Energy	-4320.88710353	Eh
One Electron Energy	-7688.63084652	Eh
Two Electron Energy	3367.74374300	Eh
Potential Energy	-2927.51648055	Eh
Kinetic Energy	1460.85547130	Eh
Virial Ratio	2.00397407
Dispersion correction	-0.026403508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.98610	-43.99074	2.99536
y	28.38775	-27.16103	1.22672
z	9.61516	-9.32452	0.29064
μ [Debye]			8.26044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66100925	Eh
Final Single Point Energy	-1466.68741276
CPCM Dielectric	-0.03655591	Eh
Nuclear Repulsion	2854.22609428	Eh
Dispersion correction	-0.026403508	Eh

Report data

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