bicyclopyrone_CONF638_water

Title:	bicyclopyrone_CONF638_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376984
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_CONF638_water
F	-5.010000	-0.738167	0.722966
F	-5.175449	-1.610541	-1.236640
F	-4.729847	-2.857469	0.459272
O	0.639695	0.031943	1.667705
O	3.648077	-0.415742	-1.927865
O	1.228660	-0.677548	-2.396769
O	-0.135165	1.968717	-1.554584
O	0.642503	4.239466	1.171156
N	-2.747686	-0.326366	-0.997554
C	2.985539	0.121867	2.064698
C	4.473283	-0.046501	0.258238
C	4.043315	0.943513	1.334301
C	3.663042	-1.260677	2.220504
C	4.677578	-1.350386	1.064576
C	1.763368	-0.032645	1.191994
C	3.334750	-0.246440	-0.681118
C	2.017002	-0.284740	-0.227494
C	0.977487	-0.557159	-1.188809
C	-0.433804	-0.816870	-0.782634
C	-1.484814	-0.019034	-1.243220
C	-0.733729	-1.956818	-0.058015
C	-1.229926	1.234099	-2.041597
C	-2.058592	-2.280383	0.186855
C	-3.021523	-1.427474	-0.314092
C	-4.489173	-1.665808	-0.091461
C	-0.427590	2.682571	-0.366921
C	0.826205	3.456042	0.014014
C	0.702023	3.509258	2.378746
H	2.681044	0.548308	3.020196
H	5.362729	0.248368	-0.297651
H	3.668217	1.886785	0.933197
H	4.880972	1.166952	1.996680
H	4.167830	-1.304185	3.184914
H	2.939436	-2.076518	2.206427
H	4.550398	-2.243899	0.453650
H	5.700427	-1.361630	1.440459
H	0.056072	-2.599872	0.308837
H	-1.003876	0.967877	-3.077171
H	-2.145148	1.835847	-2.055746
H	-2.307846	-3.167102	0.750819
H	-0.731915	2.000928	0.434821
H	-1.259102	3.378610	-0.534966
H	1.671934	2.765707	0.135388
H	1.082154	4.144360	-0.795214
H	1.650464	2.966440	2.478070
H	0.631636	4.225360	3.197322
H	-0.116631	2.790705	2.488120
H	2.791278	-0.556863	-2.437271

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	1.339802
F2	C25	1.336213
F3	C25	1.334649
O4	C15	1.221930
O5	C16	1.296617
O5	H48	1.006734
O6	C18	1.239657
O7	C26	1.416207
O7	C22	1.405470
O8	C27	1.409424
O8	C28	1.412452
N9	C20	1.322744
N9	C24	1.324593
C10	C15	1.509698
C10	C12	1.525605
C10	H29	1.089746
C10	C13	1.547486
C11	C16	1.489504
C11	H30	1.089529
C11	C12	1.524110
C11	C14	1.546620
C12	H32	1.091027
C12	H31	1.091488
C13	H33	1.089399
C13	H34	1.090596
C13	C14	1.540617
C14	H35	1.089849
C14	H36	1.089786
C15	C17	1.463840
C16	C17	1.394167
C17	C18	1.441850
C18	C19	1.491365
C19	C21	1.383658
C19	C20	1.397606
C20	C22	1.507553
C21	C23	1.385611
C21	H37	1.082536
C22	H38	1.092880
C22	H39	1.095414
C23	H40	1.080025
C23	C24	1.380448
C24	C25	1.503451
C26	C27	1.521634
C26	H41	1.095464
C26	H42	1.097325
C27	H44	1.092768
C27	H43	1.098431
C28	H46	1.089873
C28	H47	1.094749
C28	H45	1.097295

Solvation input


CPCM Dielectric	-0.04505060Eh
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	-1466.65600276	Eh
Nuclear Repulsion	2874.31531365	Eh
Electronic Energy	-4340.97131641	Eh
One Electron Energy	-7726.95411943	Eh
Two Electron Energy	3385.98280301	Eh
Potential Energy	-2927.47805415	Eh
Kinetic Energy	1460.82205139	Eh
Virial Ratio	2.00399361
Dispersion correction	-0.028959812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.19547	-42.38179	3.81368
y	19.76450	-20.96866	-1.20415
z	13.17862	-11.90069	1.27793
μ [Debye]			10.67169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65600276	Eh
Final Single Point Energy	-1466.68496258
CPCM Dielectric	-0.0450506	Eh
Nuclear Repulsion	2874.31531365	Eh
Dispersion correction	-0.028959812	Eh

Report data

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