bicyclopyrone_CONF697_octanol

Title:	bicyclopyrone_CONF697_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377071
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_CONF697_octanol
F	-5.196828	-1.157186	0.904790
F	-5.208979	-2.344839	-0.887888
F	-4.241145	-3.080888	0.888124
O	0.865198	-1.885599	0.795128
O	3.081419	1.439837	-1.680329
O	0.647740	1.106773	-2.070302
O	-0.097801	1.894176	0.848088
O	0.791477	4.745791	0.468634
N	-2.620322	-0.531897	0.614344
C	3.193783	-1.508305	1.135024
C	4.272455	0.195958	-0.058829
C	3.944567	-0.202538	1.375502
C	4.084044	-2.234788	0.096321
C	4.836418	-1.116333	-0.650539
C	1.843892	-1.212169	0.520334
C	2.999528	0.527533	-0.761089
C	1.811184	-0.121861	-0.453875
C	0.607046	0.297477	-1.136961
C	-0.729586	-0.285405	-0.803378
C	-1.437265	0.002490	0.368217
C	-1.328316	-1.109404	-1.741993
C	-0.907204	0.913687	1.434280
C	-2.568839	-1.669152	-1.477225
C	-3.159851	-1.354780	-0.268841
C	-4.462688	-1.979017	0.157762
C	0.582271	2.684486	1.796355
C	1.472399	3.701120	1.118424
C	0.386321	4.475793	-0.852981
H	3.040248	-2.104864	2.034383
H	4.967832	1.030838	-0.150192
H	3.358855	0.547420	1.911169
H	4.861758	-0.379521	1.940256
H	4.782301	-2.888505	0.619395
H	3.502996	-2.869505	-0.573929
H	4.722098	-1.171243	-1.733322
H	5.905974	-1.155491	-0.441838
H	-0.823015	-1.338781	-2.671785
H	-1.752796	1.355806	1.974997
H	-0.341942	0.317309	2.165832
H	-3.037900	-2.324806	-2.197237
H	1.215357	2.053923	2.437470
H	-0.133768	3.194635	2.455478
H	2.079808	4.160091	1.903725
H	2.167907	3.195228	0.435007
H	1.200817	4.049716	-1.450298
H	-0.473962	3.803950	-0.913934
H	0.101225	5.425331	-1.307829
H	2.168760	1.530401	-2.093318

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	1.331322
F2	C25	1.335724
F3	C25	1.340384
O4	C15	1.219369
O5	C16	1.297693
O5	H48	1.005837
O6	C18	1.236018
O7	C26	1.409361
O7	C22	1.400040
O8	C28	1.408445
O8	C27	1.406136
N9	C24	1.322212
N9	C20	1.321277
C10	C15	1.512530
C10	C12	1.525298
C10	H29	1.090093
C10	C13	1.548950
C11	C16	1.491125
C11	H30	1.090377
C11	C14	1.546054
C11	C12	1.524341
C12	H32	1.091563
C12	H31	1.091987
C13	H34	1.090742
C13	C14	1.541041
C13	H33	1.090190
C14	H35	1.090185
C14	H36	1.090431
C15	C17	1.462506
C16	C17	1.388616
C17	C18	1.446513
C18	C19	1.495866
C19	C21	1.385081
C19	C20	1.398688
C20	C22	1.499245
C21	H37	1.082800
C21	C23	1.386477
C22	H39	1.100162
C22	H38	1.096754
C23	C24	1.381418
C23	H40	1.080887
C24	C25	1.506335
C26	H42	1.098821
C26	C27	1.511775
C26	H41	1.099744
C27	H43	1.093754
C27	H44	1.098507
C28	H47	1.090774
C28	H46	1.093241
C28	H45	1.096236

Solvation input


CPCM Dielectric	-0.03813410Eh
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	-1466.66034929	Eh
Nuclear Repulsion	2868.31445924	Eh
Electronic Energy	-4334.97480853	Eh
One Electron Energy	-7715.15345954	Eh
Two Electron Energy	3380.17865101	Eh
Potential Energy	-2927.50728344	Eh
Kinetic Energy	1460.84693414	Eh
Virial Ratio	2.00397948
Dispersion correction	-0.028569791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.11356	-45.27179	3.84177
y	21.58351	-21.76675	-0.18324
z	3.15516	-3.39893	-0.24378
μ [Debye]			9.79572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66034929	Eh
Final Single Point Energy	-1466.68891908
CPCM Dielectric	-0.0381341	Eh
Nuclear Repulsion	2868.31445924	Eh
Dispersion correction	-0.028569791	Eh

Report data

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