bicyclopyrone_CONF1626_water

Title:	bicyclopyrone_CONF1626_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377008
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_CONF1626_water
F	-4.664691	-2.928357	-0.322490
F	-4.998963	-1.003857	0.576077
F	-5.294410	-1.267802	-1.534204
O	3.401627	0.880005	-2.124572
O	0.893700	-1.582544	1.010687
O	0.943473	0.889454	-2.361184
O	-0.140302	2.207278	0.205842
O	1.056329	3.756689	2.364302
N	-2.796760	0.034984	-0.543992
C	4.498484	-0.339515	-0.422823
C	3.266485	-1.608014	1.112840
C	4.331618	-1.783229	0.038338
C	4.591934	0.444259	0.911442
C	3.804346	-0.407904	1.924421
C	3.251852	0.071857	-1.122926
C	1.941456	-1.223486	0.494175
C	1.998594	-0.365424	-0.690726
C	0.838120	0.095987	-1.414019
C	-0.534811	-0.403812	-1.117120
C	-1.559034	0.465783	-0.733170
C	-0.842702	-1.735082	-1.340386
C	-1.322570	1.937822	-0.501208
C	-2.143949	-2.174561	-1.161401
C	-3.075699	-1.242101	-0.748758
C	-4.512856	-1.615241	-0.504191
C	-0.193958	1.805123	1.562328
C	1.017226	2.349025	2.281734
C	0.163503	4.293012	3.315463
H	5.356623	-0.167052	-1.071561
H	3.113092	-2.489842	1.734542
H	4.043413	-2.464415	-0.763858
H	5.261568	-2.149710	0.475960
H	5.640914	0.526389	1.194098
H	4.205856	1.460314	0.822682
H	3.009899	0.148790	2.421291
H	4.463932	-0.783266	2.706748
H	-0.076653	-2.430750	-1.657297
H	-1.243954	2.451153	-1.462587
H	-2.199121	2.347153	0.013627
H	-2.397728	-3.210807	-1.331789
H	-0.188101	0.713775	1.657733
H	-1.124085	2.155895	2.028207
H	1.053184	1.893987	3.280181
H	1.923745	2.042100	1.753056
H	0.356739	5.362883	3.385755
H	-0.887585	4.158789	3.040049
H	0.312013	3.849991	4.306829
H	2.480169	1.105383	-2.466644

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	1.334295
F2	C25	1.333068
F3	C25	1.338831
O4	C15	1.295697
O4	H48	1.008411
O5	C16	1.222088
O6	C18	1.240085
O7	C26	1.415861
O7	C22	1.403668
O8	C27	1.410626
O8	C28	1.410492
N9	C20	1.324138
N9	C24	1.323133
C10	C15	1.487771
C10	C12	1.524737
C10	H29	1.089499
C10	C13	1.550257
C11	C14	1.545387
C11	C16	1.512055
C11	H30	1.089800
C11	C12	1.523077
C12	H32	1.091159
C12	H31	1.091144
C13	H33	1.089495
C13	H34	1.090551
C13	C14	1.540326
C14	H36	1.089948
C14	H35	1.089924
C15	C17	1.395947
C16	C17	1.464078
C17	C18	1.443175
C18	C19	1.490935
C19	C20	1.397371
C19	C21	1.384530
C20	C22	1.508847
C21	H37	1.082228
C21	C23	1.385071
C22	H38	1.092675
C22	H39	1.095878
C23	H40	1.080390
C23	C24	1.381273
C24	C25	1.504815
C26	H41	1.095526
C26	H42	1.097825
C26	C27	1.510080
C27	H43	1.097838
C27	H44	1.093380
C28	H45	1.089452
C28	H47	1.095960
C28	H46	1.094831

Solvation input


CPCM Dielectric	-0.04809569Eh
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	-1466.65697740	Eh
Nuclear Repulsion	2852.16955059	Eh
Electronic Energy	-4318.82652799	Eh
One Electron Energy	-7683.19681514	Eh
Two Electron Energy	3364.37028715	Eh
Potential Energy	-2927.50186038	Eh
Kinetic Energy	1460.84488298	Eh
Virial Ratio	2.00397858
Dispersion correction	-0.027576446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.19805	-41.92515	3.27290
y	18.63261	-19.88922	-1.25661
z	20.14017	-19.47367	0.66650
μ [Debye]			9.07076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6569774	Eh
Final Single Point Energy	-1466.68455384
CPCM Dielectric	-0.04809569	Eh
Nuclear Repulsion	2852.16955059	Eh
Dispersion correction	-0.027576446	Eh

Report data

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