bicyclopyrone_CONF1059_octanol

Title:	bicyclopyrone_CONF1059_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377150
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_CONF1059_octanol
F	5.446040	1.243518	0.998083
F	4.995056	1.792811	-1.031751
F	4.710929	3.217989	0.555644
O	-0.858997	1.561648	-1.168732
O	-2.969875	-1.287913	1.906032
O	-0.510702	-1.286685	1.841359
O	0.278508	-1.842378	-1.037035
O	-2.242776	-3.163104	-0.653112
N	2.959961	0.246263	-0.140943
C	-3.229729	1.629911	-0.940498
C	-4.300416	0.183249	0.578791
C	-4.118909	1.672912	0.298063
C	-3.908689	0.550176	-1.814686
C	-4.620007	-0.389709	-0.821389
C	-1.842129	1.159593	-0.571497
C	-2.996642	-0.384023	1.057313
C	-1.776817	0.156898	0.494843
C	-0.570810	-0.325725	0.974316
C	0.742941	0.300677	0.698323
C	1.771818	-0.319872	-0.012861
C	0.992632	1.535484	1.277288
C	1.616647	-1.653747	-0.680292
C	2.238788	2.121630	1.139889
C	3.185794	1.421367	0.418573
C	4.589278	1.929082	0.231398
C	0.028477	-3.120054	-1.577788
C	-1.455087	-3.280784	-1.812078
C	-2.086088	-4.215795	0.266792
H	-3.145133	2.585191	-1.459176
H	-5.076701	-0.047317	1.308704
H	-3.682434	2.225036	1.133009
H	-5.080669	2.132361	0.061959
H	-4.628390	1.031103	-2.477537
H	-3.196140	0.026697	-2.453841
H	-4.311562	-1.429504	-0.926393
H	-5.700163	-0.365438	-0.967483
H	0.216452	2.041390	1.837064
H	2.280947	-1.686414	-1.552758
H	1.960787	-2.441152	0.007341
H	2.442418	3.084118	1.586564
H	0.414318	-3.904011	-0.912468
H	0.541184	-3.244965	-2.541157
H	-1.802756	-2.508309	-2.502515
H	-1.612453	-4.250842	-2.304032
H	-2.863703	-4.115031	1.023438
H	-2.202225	-5.196754	-0.210150
H	-1.116911	-4.201549	0.776288
H	-1.471367	-1.551392	2.051061

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	1.338598
F2	C25	1.333706
F3	C25	1.334622
O4	C15	1.218559
O5	C16	1.240184
O6	C18	1.295693
O6	H48	1.018294
O7	C22	1.397663
O7	C26	1.409747
O8	C27	1.406238
O8	C28	1.406745
N9	C24	1.320957
N9	C20	1.322346
C10	C15	1.510892
C10	H29	1.090295
C10	C13	1.546292
C10	C12	1.525295
C11	H30	1.090207
C11	C12	1.526712
C11	C16	1.500202
C11	C14	1.546261
C12	H31	1.092010
C12	H32	1.091705
C13	H33	1.090244
C13	H34	1.090997
C13	C14	1.541427
C14	H36	1.090261
C14	H35	1.089650
C15	C17	1.465177
C16	C17	1.448082
C17	C18	1.384656
C18	C19	1.481382
C19	C21	1.386468
C19	C20	1.396228
C20	C22	1.499588
C21	C23	1.383962
C21	H37	1.082472
C22	H39	1.100581
C22	H38	1.097068
C23	H40	1.080448
C23	C24	1.381117
C24	C25	1.504186
C26	C27	1.510526
C26	H41	1.098232
C26	H42	1.098431
C27	H43	1.092838
C27	H44	1.098997
C28	H46	1.096924
C28	H45	1.089657
C28	H47	1.095031

Solvation input


CPCM Dielectric	-0.03710506Eh
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	-1466.66117569	Eh
Nuclear Repulsion	2885.46317836	Eh
Electronic Energy	-4352.12435405	Eh
One Electron Energy	-7750.91080190	Eh
Two Electron Energy	3398.78644785	Eh
Potential Energy	-2927.52594238	Eh
Kinetic Energy	1460.86476668	Eh
Virial Ratio	2.00396779
Dispersion correction	-0.028559744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.84246	47.52953	-2.31294
y	-26.01393	25.14538	-0.86855
z	-8.62788	8.87645	0.24858
μ [Debye]			6.31157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66117569	Eh
Final Single Point Energy	-1466.68973544
CPCM Dielectric	-0.03710506	Eh
Nuclear Repulsion	2885.46317836	Eh
Dispersion correction	-0.028559744	Eh

Report data

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