bicyclopyrone_CONF835_water

Title:	bicyclopyrone_CONF835_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376954
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_CONF835_water
F	-5.492085	-1.076230	0.249960
F	-4.568576	-2.632767	-0.903528
F	-4.997853	-2.951332	1.182461
O	0.775599	-2.010321	-0.560264
O	3.027588	1.386591	1.791093
O	0.609567	1.054891	2.241830
O	-0.348514	1.843043	-0.554082
O	1.602527	4.741164	-1.505573
N	-2.718496	-0.676181	-0.269722
C	3.068629	-1.564436	-1.031061
C	4.198213	0.085353	0.197945
C	4.220767	-1.420676	-0.041158
C	3.324328	-0.410289	-2.030039
C	4.109437	0.651656	-1.237803
C	1.758498	-1.324978	-0.320556
C	2.942068	0.429517	0.919345
C	1.744052	-0.224567	0.642923
C	0.557998	0.202258	1.344753
C	-0.777077	-0.412668	1.073425
C	-1.527004	-0.141930	-0.077291
C	-1.326267	-1.236117	2.038345
C	-1.011909	0.762351	-1.156942
C	-2.573484	-1.807798	1.824353
C	-3.216199	-1.498582	0.644621
C	-4.572564	-2.047439	0.297865
C	0.403352	2.616004	-1.463876
C	1.015894	3.765394	-0.675700
C	2.835671	4.350737	-2.070347
H	3.028301	-2.536926	-1.520731
H	5.056309	0.467611	0.750095
H	4.093193	-2.007972	0.869487
H	5.164704	-1.713109	-0.503677
H	3.916968	-0.787653	-2.862883
H	2.399158	-0.016306	-2.453784
H	3.645057	1.637175	-1.269527
H	5.122013	0.763232	-1.625064
H	-0.782273	-1.455883	2.947918
H	-0.334086	0.197963	-1.812998
H	-1.848199	1.099108	-1.779497
H	-3.006276	-2.463121	2.566158
H	-0.239940	3.015810	-2.258582
H	1.171823	1.995167	-1.943307
H	0.225344	4.269306	-0.114342
H	1.742430	3.379258	0.052362
H	3.553284	4.040057	-1.302228
H	2.736372	3.536600	-2.795414
H	3.247651	5.215090	-2.590960
H	2.111389	1.507390	2.192346

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	1.338305
F2	C25	1.336402
F3	C25	1.334318
O4	C15	1.221984
O5	C16	1.297401
O5	H48	1.007481
O6	C18	1.238705
O7	C22	1.404076
O7	C26	1.410850
O8	C28	1.411399
O8	C27	1.408884
N9	C20	1.319889
N9	C24	1.326678
C10	C13	1.547706
C10	H29	1.089559
C10	C15	1.509503
C10	C12	1.525777
C11	C16	1.488881
C11	C12	1.525058
C11	C14	1.545947
C11	H30	1.089642
C12	H32	1.091081
C12	H31	1.091085
C13	H33	1.089612
C13	H34	1.091202
C13	C14	1.540052
C14	H35	1.089910
C14	H36	1.089830
C15	C17	1.462670
C16	C17	1.392651
C17	C18	1.442730
C18	C19	1.494717
C19	C20	1.399942
C19	C21	1.382298
C20	C22	1.499564
C21	C23	1.388583
C21	H37	1.082381
C22	H39	1.095610
C22	H38	1.099267
C23	H40	1.080292
C23	C24	1.378573
C24	C25	1.503732
C26	H41	1.097828
C26	H42	1.098108
C26	C27	1.522342
C27	H43	1.092712
C27	H44	1.098649
C28	H47	1.089895
C28	H46	1.094715
C28	H45	1.096128

Solvation input


CPCM Dielectric	-0.04998864Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65510664	Eh
Nuclear Repulsion	2859.60680851	Eh
Electronic Energy	-4326.26191515	Eh
One Electron Energy	-7697.29091957	Eh
Two Electron Energy	3371.02900442	Eh
Potential Energy	-2927.48684690	Eh
Kinetic Energy	1460.83174026	Eh
Virial Ratio	2.00398634
Dispersion correction	-0.028855243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.88776	-48.49082	4.39694
y	24.93395	-25.08529	-0.15134
z	-14.96302	14.71751	-0.24552
μ [Debye]			11.20016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65510664	Eh
Final Single Point Energy	-1466.68396188
CPCM Dielectric	-0.04998864	Eh
Nuclear Repulsion	2859.60680851	Eh
Dispersion correction	-0.028855243	Eh

Report data

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