bicyclopyrone_CONF536_octanol

Title:	bicyclopyrone_CONF536_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377093
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_CONF536_octanol
F	-5.222061	-2.169295	1.254877
F	-5.213722	-1.010668	-0.558534
F	-4.321790	-2.963129	-0.531472
O	0.873121	-2.188253	-0.236633
O	3.174708	1.458691	1.635119
O	0.740382	1.246944	2.081186
O	0.199632	1.578855	-1.031103
O	1.095913	4.461280	-1.572366
N	-2.536975	-0.620838	-0.416293
C	3.180742	-1.863349	-0.743290
C	4.329530	-0.067049	0.241018
C	4.335184	-1.592071	0.216735
C	3.449681	-0.866537	-1.896803
C	4.244754	0.290689	-1.261345
C	1.869956	-1.502974	-0.084554
C	3.077077	0.389879	0.906956
C	1.873016	-0.276938	0.713934
C	0.680816	0.292924	1.294537
C	-0.676849	-0.265419	1.017084
C	-1.328162	-0.128166	-0.213724
C	-1.356233	-0.881146	2.053528
C	-0.691538	0.561123	-1.393314
C	-2.624697	-1.398900	1.833663
C	-3.156983	-1.252672	0.568273
C	-4.488498	-1.844912	0.186987
C	-0.429555	2.778604	-0.621132
C	0.598823	3.865254	-0.399223
C	2.095234	3.735181	-2.246380
H	3.127901	-2.895780	-1.088458
H	5.193319	0.379727	0.733304
H	4.203790	-2.044128	1.201656
H	5.276085	-1.959145	-0.197872
H	4.037804	-1.363223	-2.668443
H	2.528314	-0.528940	-2.373636
H	3.787985	1.265449	-1.433630
H	5.257404	0.339352	-1.662314
H	-0.896199	-0.982379	3.028256
H	-0.122590	-0.175165	-1.969346
H	-1.488092	0.930382	-2.050718
H	-3.154722	-1.898151	2.631969
H	-0.981925	2.632841	0.316637
H	-1.160091	3.105307	-1.373195
H	0.110264	4.662970	0.166035
H	1.416971	3.484812	0.228020
H	2.876276	3.384977	-1.561655
H	1.707333	2.872486	-2.795439
H	2.560546	4.408266	-2.967763
H	2.260671	1.647420	2.012153

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	1.335563
F2	C25	1.333310
F3	C25	1.339546
O4	C15	1.219186
O5	C16	1.296963
O5	H48	1.006597
O6	C18	1.237949
O7	C22	1.400414
O7	C26	1.415398
O8	C28	1.407181
O8	C27	1.406631
N9	C24	1.324007
N9	C20	1.320980
C10	C13	1.548081
C10	H29	1.089884
C10	C15	1.510617
C10	C12	1.525771
C11	C14	1.546693
C11	C12	1.525226
C11	C16	1.490267
C11	H30	1.089993
C12	H32	1.091759
C12	H31	1.091645
C13	C14	1.541142
C13	H33	1.089961
C13	H34	1.090990
C14	H35	1.090173
C14	H36	1.090231
C15	C17	1.463133
C16	C17	1.389844
C17	C18	1.443324
C18	C19	1.493982
C19	C21	1.383799
C19	C20	1.399262
C20	C22	1.507263
C21	C23	1.387592
C21	H37	1.082578
C22	H38	1.094365
C22	H39	1.096827
C23	H40	1.080496
C23	C24	1.380552
C24	C25	1.506340
C26	C27	1.512486
C26	H42	1.098188
C26	H41	1.098076
C27	H43	1.092958
C27	H44	1.098879
C28	H47	1.090849
C28	H46	1.093698
C28	H45	1.096138

Solvation input


CPCM Dielectric	-0.03563126Eh
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	-1466.66072144	Eh
Nuclear Repulsion	2881.74600984	Eh
Electronic Energy	-4348.40673128	Eh
One Electron Energy	-7741.89245721	Eh
Two Electron Energy	3393.48572593	Eh
Potential Energy	-2927.50240836	Eh
Kinetic Energy	1460.84168692	Eh
Virial Ratio	2.00398334
Dispersion correction	-0.029152132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.10294	-44.89698	3.20595
y	22.12173	-22.00624	0.11549
z	-11.29494	11.90957	0.61463
μ [Debye]			8.30247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66072144	Eh
Final Single Point Energy	-1466.68987357
CPCM Dielectric	-0.03563126	Eh
Nuclear Repulsion	2881.74600984	Eh
Dispersion correction	-0.029152132	Eh

Report data

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