bicyclopyrone_CONF1412_octanol

Title:	bicyclopyrone_CONF1412_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377140
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_CONF1412_octanol
F	-4.646071	-2.178679	0.745942
F	-5.057546	-0.257006	-0.126825
F	-4.199309	-1.816173	-1.328959
O	3.737267	1.392250	1.205927
O	1.034431	-2.173916	-0.225001
O	1.306670	1.428830	1.795370
O	0.775033	1.745057	-1.317002
O	-1.947032	2.895792	-0.625184
N	-2.097035	-0.280306	-0.735290
C	4.663478	-0.311267	-0.148293
C	3.337420	-2.116913	-0.834921
C	4.178485	-0.990044	-1.424562
C	5.150666	-1.505871	0.705570
C	4.251740	-2.682336	0.278495
C	3.492038	0.311784	0.529713
C	2.081601	-1.548805	-0.211977
C	2.226342	-0.252719	0.450224
C	1.119636	0.470355	1.037689
C	-0.287344	0.060423	0.762040
C	-0.872125	0.156009	-0.505819
C	-1.057162	-0.412978	1.809632
C	-0.132553	0.736859	-1.682933
C	-2.347359	-0.858228	1.564100
C	-2.799750	-0.795150	0.261101
C	-4.178687	-1.268932	-0.114720
C	0.309748	3.078278	-1.396008
C	-0.701571	3.484818	-0.348924
C	-2.857020	3.007364	0.437431
H	5.438927	0.440375	-0.298857
H	3.048435	-2.880515	-1.557257
H	3.621006	-0.322898	-2.084623
H	5.024556	-1.390586	-1.985948
H	6.195520	-1.700228	0.462582
H	5.106468	-1.300645	1.775387
H	3.681363	-3.098909	1.109503
H	4.849391	-3.496463	-0.131965
H	-0.648493	-0.471579	2.810374
H	0.443347	-0.062718	-2.161538
H	-0.859554	1.079930	-2.425842
H	-2.955105	-1.245664	2.369292
H	-0.090927	3.285408	-2.397017
H	1.193670	3.706293	-1.267282
H	-0.343019	3.208984	0.651593
H	-0.776409	4.582605	-0.363561
H	-2.487866	2.525910	1.351505
H	-3.085468	4.053117	0.679715
H	-3.784561	2.517573	0.141400
H	2.882934	1.670936	1.650207

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	1.336722
F2	C25	1.340348
F3	C25	1.332019
O4	H48	1.002465
O4	C15	1.298002
O5	C16	1.219630
O6	C18	1.236016
O7	C22	1.405020
O7	C26	1.414288
O8	C27	1.405149
O8	C28	1.403452
N9	C24	1.323506
N9	C20	1.320391
C10	C12	1.524736
C10	H29	1.090393
C10	C15	1.490019
C10	C13	1.547098
C11	C12	1.524762
C11	H30	1.090124
C11	C16	1.512576
C11	C14	1.547701
C12	H31	1.091580
C12	H32	1.091524
C13	H34	1.090220
C13	H33	1.090201
C13	C14	1.540951
C14	H36	1.090168
C14	H35	1.090613
C15	C17	1.388153
C16	C17	1.462634
C17	C18	1.446634
C18	C19	1.491181
C19	C21	1.383538
C19	C20	1.399490
C20	C22	1.506636
C21	H37	1.082557
C21	C23	1.386774
C22	H38	1.095467
C22	H39	1.094597
C23	H40	1.080646
C23	C24	1.380740
C24	C25	1.505715
C26	C27	1.511432
C26	H41	1.097935
C26	H42	1.091921
C27	H43	1.098034
C27	H44	1.100432
C28	H45	1.097089
C28	H46	1.097492
C28	H47	1.089891

Solvation input


CPCM Dielectric	-0.03501018Eh
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	-1466.65967790	Eh
Nuclear Repulsion	2915.63999431	Eh
Electronic Energy	-4382.29967221	Eh
One Electron Energy	-7811.09151541	Eh
Two Electron Energy	3428.79184320	Eh
Potential Energy	-2927.51141549	Eh
Kinetic Energy	1460.85173759	Eh
Virial Ratio	2.00397572
Dispersion correction	-0.029562418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.81097	-34.66696	3.14401
y	14.67913	-13.88801	0.79112
z	-0.97944	1.75696	0.77752
μ [Debye]			8.47421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6596779	Eh
Final Single Point Energy	-1466.68924032
CPCM Dielectric	-0.03501018	Eh
Nuclear Repulsion	2915.63999431	Eh
Dispersion correction	-0.029562418	Eh

Report data

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