bicyclopyrone_CONF718_water

Title:	bicyclopyrone_CONF718_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376968
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_CONF718_water
F	-4.745915	-3.196665	-0.613657
F	-4.665817	-2.164743	1.271038
F	-5.480204	-1.179473	-0.456372
O	0.660830	-1.418806	1.204616
O	3.087884	1.257973	-1.812578
O	0.673039	0.894369	-2.254082
O	-0.392500	2.164927	0.314613
O	2.209919	3.549391	0.262272
N	-2.800528	-0.412757	0.322672
C	3.011967	-1.152411	1.474620
C	4.187263	0.286310	0.043362
C	3.820701	0.139372	1.515120
C	3.872646	-2.076645	0.578877
C	4.696898	-1.129945	-0.314619
C	1.686335	-0.889968	0.801018
C	2.948363	0.537815	-0.742780
C	1.727403	-0.017024	-0.371134
C	0.576826	0.256464	-1.196959
C	-0.757885	-0.333832	-0.881513
C	-1.628897	0.154138	0.096700
C	-1.165540	-1.409990	-1.649857
C	-1.306727	1.330194	0.968962
C	-2.392135	-2.006964	-1.402772
C	-3.158631	-1.469270	-0.390859
C	-4.515289	-2.011946	-0.045807
C	-0.109979	3.348751	1.031914
C	0.931781	4.146327	0.283294
C	2.944552	3.752615	1.448626
H	2.823471	-1.586435	2.456180
H	4.920942	1.064557	-0.166523
H	3.263897	0.987536	1.914845
H	4.722242	0.012354	2.116201
H	4.525866	-2.676890	1.211270
H	3.264901	-2.774452	0.002123
H	4.602863	-1.353313	-1.377206
H	5.757364	-1.183377	-0.068954
H	-0.524642	-1.801044	-2.429556
H	-2.239101	1.859328	1.199974
H	-0.903049	0.969996	1.926559
H	-2.716105	-2.854023	-1.989517
H	0.223491	3.115427	2.051617
H	-1.014611	3.963295	1.125974
H	0.617477	4.265241	-0.756859
H	0.976602	5.149930	0.724183
H	3.055340	4.819488	1.674807
H	2.492852	3.268590	2.320567
H	3.938377	3.329657	1.303627
H	2.190354	1.296534	-2.265752

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	1.333867
F2	C25	1.334199
F3	C25	1.338894
O4	C15	1.222384
O5	H48	1.006188
O5	C16	1.297136
O6	C18	1.238422
O7	C22	1.400272
O7	C26	1.412720
O8	C28	1.410114
O8	C27	1.410819
N9	C20	1.321042
N9	C24	1.324230
C10	C12	1.524596
C10	C13	1.548332
C10	C15	1.509939
C10	H29	1.089664
C11	C12	1.523821
C11	H30	1.089956
C11	C16	1.488673
C11	C14	1.547145
C12	H31	1.090501
C12	H32	1.090967
C13	H33	1.089455
C13	H34	1.090382
C13	C14	1.540768
C14	H35	1.089875
C14	H36	1.089860
C15	C17	1.462073
C16	C17	1.391657
C17	C18	1.442432
C18	C19	1.493121
C19	C20	1.397740
C19	C21	1.383709
C20	C22	1.499247
C21	H37	1.082407
C21	C23	1.386349
C22	H39	1.099859
C22	H38	1.096663
C23	H40	1.080155
C23	C24	1.378622
C24	C25	1.501359
C26	H41	1.097924
C26	H42	1.097666
C26	C27	1.510571
C27	H44	1.097092
C27	H43	1.093090
C28	H45	1.096198
C28	H46	1.094803
C28	H47	1.089774

Solvation input


CPCM Dielectric	-0.04904673Eh
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	-1466.65623374	Eh
Nuclear Repulsion	2880.03311650	Eh
Electronic Energy	-4346.68935024	Eh
One Electron Energy	-7740.31764601	Eh
Two Electron Energy	3393.62829577	Eh
Potential Energy	-2927.53491147	Eh
Kinetic Energy	1460.87867773	Eh
Virial Ratio	2.00395485
Dispersion correction	-0.028123084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.27789	-47.67799	3.59989
y	24.37052	-23.44038	0.93014
z	10.16506	-9.37330	0.79176
μ [Debye]			9.66260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65623374	Eh
Final Single Point Energy	-1466.68435683
CPCM Dielectric	-0.04904673	Eh
Nuclear Repulsion	2880.0331165	Eh
Dispersion correction	-0.028123084	Eh

Report data

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