bicyclopyrone_CONF1436_water

Title:	bicyclopyrone_CONF1436_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377031
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_CONF1436_water
F	-4.553866	-2.448676	-1.097575
F	-4.970859	-2.761819	0.992200
F	-5.443283	-0.880211	0.063566
O	3.080397	1.565614	1.484319
O	0.914007	-2.069056	-0.563073
O	0.681997	1.149482	2.031567
O	0.021715	1.711888	-1.046626
O	1.083655	4.465850	-1.271791
N	-2.612717	-0.614836	-0.516228
C	4.237177	0.260567	-0.115755
C	3.184540	-1.584423	-1.107409
C	3.844107	-0.264322	-1.491981
C	4.902118	-0.972365	0.539614
C	4.178119	-2.182354	-0.081110
C	2.994546	0.582345	0.639294
C	1.866735	-1.315993	-0.420079
C	1.827334	-0.149082	0.456745
C	0.635436	0.283591	1.147251
C	-0.706116	-0.312578	0.868770
C	-1.407555	-0.108605	-0.325491
C	-1.323997	-1.026500	1.880376
C	-0.823912	0.676098	-1.470530
C	-2.583004	-1.569243	1.668605
C	-3.171496	-1.339037	0.442807
C	-4.537548	-1.864956	0.102681
C	-0.664607	2.870459	-0.612106
C	0.320097	3.941859	-0.206865
C	2.292206	3.787573	-1.541748
H	4.891630	1.131916	-0.133173
H	3.008561	-2.254242	-1.948817
H	3.186360	0.412208	-2.040962
H	4.733742	-0.439092	-2.098869
H	5.960136	-0.971413	0.278262
H	4.841337	-0.950073	1.627455
H	3.678169	-2.800069	0.665113
H	4.882912	-2.827798	-0.604543
H	-0.822034	-1.184308	2.826090
H	-0.225847	0.004544	-2.092880
H	-1.640187	1.049045	-2.099145
H	-3.068616	-2.141096	2.445692
H	-1.304427	2.654684	0.253820
H	-1.319192	3.240960	-1.411146
H	-0.263870	4.768344	0.206820
H	0.971342	3.577978	0.597412
H	2.852907	3.574149	-0.625728
H	2.150195	2.848411	-2.082871
H	2.904734	4.441967	-2.162629
H	2.191884	1.644420	1.944297

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	1.334770
F2	C25	1.335427
F3	C25	1.338510
O4	H48	1.003616
O4	C15	1.299329
O5	C16	1.222801
O6	C18	1.238527
O7	C26	1.414967
O7	C22	1.402726
O8	C28	1.411925
O8	C27	1.411260
N9	C20	1.321009
N9	C24	1.325311
C10	H29	1.089890
C10	C15	1.489219
C10	C13	1.546537
C10	C12	1.524471
C11	C16	1.510327
C11	C12	1.524989
C11	H30	1.089768
C11	C14	1.548551
C12	H32	1.091012
C12	H31	1.091652
C13	H34	1.089766
C13	H33	1.089820
C13	C14	1.540632
C14	H35	1.090124
C14	H36	1.089639
C15	C17	1.389494
C16	C17	1.460155
C17	C18	1.443823
C18	C19	1.494233
C19	C20	1.399957
C19	C21	1.383766
C20	C22	1.505826
C21	C23	1.387269
C21	H37	1.082241
C22	H38	1.093611
C22	H39	1.095697
C23	H40	1.080138
C23	C24	1.379093
C24	C25	1.502789
C26	C27	1.510550
C26	H41	1.098069
C26	H42	1.097368
C27	H44	1.096992
C27	H43	1.093266
C28	H45	1.095001
C28	H47	1.090374
C28	H46	1.093164

Solvation input


CPCM Dielectric	-0.04423741Eh
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	-1466.65570003	Eh
Nuclear Repulsion	2876.96432303	Eh
Electronic Energy	-4343.62002306	Eh
One Electron Energy	-7732.51215848	Eh
Two Electron Energy	3388.89213542	Eh
Potential Energy	-2927.49982318	Eh
Kinetic Energy	1460.84412315	Eh
Virial Ratio	2.00397823
Dispersion correction	-0.029087775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.61057	-46.21478	3.39579
y	20.65388	-20.52931	0.12458
z	-6.01535	6.89320	0.87785
μ [Debye]			8.92079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65570003	Eh
Final Single Point Energy	-1466.6847878
CPCM Dielectric	-0.04423741	Eh
Nuclear Repulsion	2876.96432303	Eh
Dispersion correction	-0.029087775	Eh

Report data

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