bicyclopyrone_CONF1532_water

Title:	bicyclopyrone_CONF1532_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377015
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_CONF1532_water
F	-4.756654	-2.911445	-0.394045
F	-5.206697	-0.979977	0.436836
F	-5.317238	-1.285583	-1.686802
O	3.272507	0.963108	-2.130320
O	0.842006	-1.289518	1.206762
O	0.800555	1.035213	-2.257257
O	-0.424215	2.380168	0.251079
O	1.690591	2.490274	2.132928
N	-2.945753	0.096929	-0.574833
C	4.405962	-0.295834	-0.480927
C	3.208580	-1.496514	1.133104
C	4.195688	-1.728932	-0.002945
C	4.614394	0.487163	0.840584
C	3.867951	-0.334806	1.908493
C	3.142465	0.168034	-1.115142
C	1.871071	-1.031677	0.599721
C	1.898021	-0.218626	-0.616309
C	0.718378	0.239850	-1.309800
C	-0.641518	-0.291588	-1.007113
C	-1.713718	0.558978	-0.718398
C	-0.894685	-1.643877	-1.164397
C	-1.534460	2.045971	-0.542220
C	-2.189567	-2.118904	-1.029037
C	-3.174331	-1.197530	-0.730165
C	-4.617681	-1.599115	-0.587733
C	-0.607140	2.076690	1.622510
C	0.370332	2.865313	2.449955
C	2.637946	3.187830	2.907839
H	5.232735	-0.166343	-1.178676
H	3.041793	-2.369522	1.764017
H	3.828285	-2.397432	-0.782920
H	5.130605	-2.139505	0.381809
H	5.681722	0.535487	1.052914
H	4.257035	1.514667	0.769950
H	3.146447	0.253683	2.473842
H	4.569906	-0.754567	2.628806
H	-0.092769	-2.329027	-1.407654
H	-1.387560	2.517758	-1.516294
H	-2.460343	2.453862	-0.122230
H	-2.399168	-3.171173	-1.154610
H	-0.490298	1.002955	1.808414
H	-1.617229	2.351613	1.948985
H	0.221217	3.941047	2.282733
H	0.148359	2.672839	3.508242
H	2.517323	2.989404	3.979192
H	3.632578	2.860088	2.606519
H	2.570669	4.271387	2.755044
H	2.346897	1.220323	-2.430046

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	1.333806
F2	C25	1.334171
F3	C25	1.340013
O4	C15	1.296009
O4	H48	1.006354
O5	C16	1.222275
O6	C18	1.239770
O7	C26	1.416469
O7	C22	1.404868
O8	C28	1.408742
O8	C27	1.408632
N9	C20	1.323635
N9	C24	1.323631
C10	C15	1.487893
C10	C12	1.525271
C10	H29	1.089576
C10	C13	1.550135
C11	C14	1.544527
C11	C16	1.513110
C11	H30	1.089960
C11	C12	1.522829
C12	H32	1.091181
C12	H31	1.090980
C13	H34	1.090165
C13	H33	1.089316
C13	C14	1.540532
C14	H36	1.089858
C14	H35	1.089269
C15	C17	1.395343
C16	C17	1.463047
C17	C18	1.443152
C18	C19	1.491095
C19	C20	1.398725
C19	C21	1.384744
C20	C22	1.508085
C21	H37	1.082439
C21	C23	1.385890
C22	H38	1.092237
C22	H39	1.095457
C23	H40	1.080264
C23	C24	1.381309
C24	C25	1.504931
C26	H42	1.096562
C26	H41	1.095956
C26	C27	1.504009
C27	H44	1.098312
C27	H43	1.098819
C28	H46	1.089725
C28	H47	1.096343
C28	H45	1.096230

Solvation input


CPCM Dielectric	-0.04709744Eh
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	-1466.65863001	Eh
Nuclear Repulsion	2867.97526669	Eh
Electronic Energy	-4334.63389669	Eh
One Electron Energy	-7716.23011361	Eh
Two Electron Energy	3381.59621692	Eh
Potential Energy	-2927.48965297	Eh
Kinetic Energy	1460.83102296	Eh
Virial Ratio	2.00398924
Dispersion correction	-0.027630783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.07612	-46.53968	3.53644
y	19.04466	-19.45779	-0.41313
z	19.94397	-19.25286	0.69111
μ [Debye]			9.21897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65863001	Eh
Final Single Point Energy	-1466.68626079
CPCM Dielectric	-0.04709744	Eh
Nuclear Repulsion	2867.97526669	Eh
Dispersion correction	-0.027630783	Eh

Report data

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