bicyclopyrone_CONF227_octanol

Title:	bicyclopyrone_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377102
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_CONF227_octanol
F	4.737532	3.163024	-0.408500
F	4.525689	1.962427	1.365774
F	5.228674	1.068379	-0.457487
O	-0.823393	1.033752	1.562778
O	-3.438317	-0.399529	-2.071578
O	-1.084707	0.106398	-2.496244
O	0.103677	-1.962306	-0.677760
O	0.552349	-4.281232	1.128717
N	2.582866	0.402473	0.029403
C	-3.165031	0.695760	1.851232
C	-4.470026	-0.086444	0.052819
C	-4.008659	-0.509426	1.443689
C	-4.048688	1.893940	1.433138
C	-4.920825	1.376438	0.271739
C	-1.882149	0.708516	1.053001
C	-3.296189	-0.081440	-0.879748
C	-2.011729	0.335191	-0.357095
C	-0.938451	0.366155	-1.236673
C	0.434186	0.805772	-0.889399
C	1.359247	-0.013333	-0.231101
C	0.837959	2.065288	-1.292866
C	1.015924	-1.400068	0.228922
C	2.126140	2.497927	-1.008455
C	2.951046	1.620798	-0.337194
C	4.367092	1.961649	0.038097
C	-0.864628	-2.838282	-0.145819
C	-0.360233	-4.247308	0.060469
C	1.159360	-5.537469	1.291047
H	-2.913542	0.718474	2.911704
H	-5.259132	-0.708990	-0.369370
H	-3.457936	-1.452840	1.453584
H	-4.866526	-0.618362	2.110213
H	-4.667922	2.190420	2.280062
H	-3.457324	2.767922	1.157220
H	-4.827706	1.980716	-0.631312
H	-5.976594	1.379184	0.543970
H	0.152592	2.721301	-1.814262
H	1.939055	-1.982784	0.300149
H	0.595312	-1.339703	1.241320
H	2.449542	3.482670	-1.312873
H	-1.679811	-2.875348	-0.872643
H	-1.279088	-2.443702	0.791435
H	-1.225608	-4.896375	0.261216
H	0.102618	-4.612195	-0.867661
H	1.837148	-5.476536	2.142645
H	0.427418	-6.329318	1.492039
H	1.740713	-5.832294	0.409030
H	-2.063255	-0.155169	-2.629505

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	1.334158
F2	C25	1.337116
F3	C25	1.336360
O4	C15	1.219268
O5	C16	1.241708
O6	C18	1.294366
O6	H48	1.021632
O7	C22	1.403702
O7	C26	1.409933
O8	C28	1.404616
O8	C27	1.405386
N9	C20	1.318332
N9	C24	1.324487
C10	C15	1.511000
C10	H29	1.090121
C10	C13	1.546379
C10	C12	1.526523
C11	C12	1.525219
C11	C16	1.499200
C11	H30	1.090181
C11	C14	1.546341
C12	H31	1.092439
C12	H32	1.091814
C13	H34	1.090728
C13	H33	1.090244
C13	C14	1.541843
C14	H35	1.090561
C14	H36	1.090305
C15	C17	1.464423
C16	C17	1.447959
C17	C18	1.387999
C18	C19	1.482564
C19	C20	1.400010
C19	C21	1.382823
C20	C22	1.500842
C21	C23	1.388336
C21	H37	1.082559
C22	H38	1.093984
C22	H39	1.097956
C23	H40	1.080268
C23	C24	1.378556
C24	C25	1.504064
C26	H41	1.092781
C26	H42	1.098142
C26	C27	1.510736
C27	H44	1.099454
C27	H43	1.100210
C28	H47	1.096744
C28	H45	1.090105
C28	H46	1.096887

Solvation input


CPCM Dielectric	-0.03683747Eh
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	-1466.66023120	Eh
Nuclear Repulsion	2836.24566526	Eh
Electronic Energy	-4302.90589646	Eh
One Electron Energy	-7651.49364719	Eh
Two Electron Energy	3348.58775073	Eh
Potential Energy	-2927.51931847	Eh
Kinetic Energy	1460.85908727	Eh
Virial Ratio	2.00397105
Dispersion correction	-0.026867139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.51095	41.17798	-3.33297
y	-28.12886	27.54615	-0.58271
z	7.81118	-7.78180	0.02938
μ [Debye]			8.60056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6602312	Eh
Final Single Point Energy	-1466.68709834
CPCM Dielectric	-0.03683747	Eh
Nuclear Repulsion	2836.24566526	Eh
Dispersion correction	-0.026867139	Eh

Report data

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