bicyclopyrone_CONF900_water

Title:	bicyclopyrone_CONF900_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376940
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_CONF900_water
F	-4.593122	-2.553753	-1.089431
F	-5.004132	-2.881667	0.998411
F	-5.479880	-0.992767	0.086493
O	0.867007	-1.998265	-0.710300
O	3.045148	1.322054	1.814422
O	0.594981	1.083652	2.071497
O	-0.203558	1.762459	-0.823152
O	0.601391	4.450046	-0.534451
N	-2.681628	-0.665580	-0.476158
C	3.207907	-1.644812	-0.987599
C	4.288072	-0.017565	0.312247
C	4.284466	-1.525927	0.086867
C	3.590471	-0.519073	-1.977439
C	4.319235	0.541443	-1.130162
C	1.852263	-1.350348	-0.388420
C	2.993154	0.367502	0.937751
C	1.798450	-0.248582	0.571027
C	0.579082	0.212588	1.189775
C	-0.752219	-0.396964	0.884252
C	-1.482367	-0.146696	-0.283762
C	-1.328991	-1.187356	1.861902
C	-0.938598	0.708751	-1.388663
C	-2.582875	-1.742643	1.648454
C	-3.206740	-1.451496	0.454010
C	-4.574319	-1.977755	0.115450
C	0.664702	2.395795	-1.738465
C	1.464524	3.445615	-1.016149
C	1.285951	5.423483	0.218651
H	3.171709	-2.622561	-1.467241
H	5.114075	0.345766	0.922998
H	4.071972	-2.100079	0.990083
H	5.251370	-1.850893	-0.300596
H	4.256470	-0.930449	-2.735577
H	2.725129	-0.115432	-2.504530
H	3.866584	1.530831	-1.204255
H	5.359882	0.643461	-1.437125
H	-0.801714	-1.390235	2.785167
H	-0.305315	0.090503	-2.040357
H	-1.765265	1.075891	-2.006863
H	-3.036875	-2.368095	2.403106
H	0.097331	2.845316	-2.563885
H	1.359399	1.671440	-2.182650
H	2.027310	2.987544	-0.191526
H	2.203199	3.857627	-1.716573
H	1.772082	4.991295	1.101042
H	2.053377	5.937092	-0.371943
H	0.559459	6.162800	0.554349
H	2.102675	1.480266	2.136143

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	1.335614
F2	C25	1.334697
F3	C25	1.338313
O4	C15	1.222347
O5	H48	1.008360
O5	C16	1.297083
O6	C18	1.239532
O7	C26	1.411661
O7	C22	1.403705
O8	C28	1.408320
O8	C27	1.409224
N9	C20	1.320789
N9	C24	1.326129
C10	C15	1.511124
C10	C13	1.547070
C10	H29	1.089660
C10	C12	1.525644
C11	H30	1.089636
C11	C12	1.525111
C11	C16	1.488739
C11	C14	1.547257
C12	H32	1.091162
C12	H31	1.091148
C13	H33	1.089751
C13	H34	1.090673
C13	C14	1.540672
C14	H35	1.090537
C14	H36	1.089762
C15	C17	1.461959
C16	C17	1.393328
C17	C18	1.443047
C18	C19	1.495747
C19	C20	1.400002
C19	C21	1.383179
C20	C22	1.499427
C21	C23	1.387850
C21	H37	1.082404
C22	H38	1.099083
C22	H39	1.095601
C23	H40	1.080188
C23	C24	1.378648
C24	C25	1.503943
C26	H42	1.097540
C26	H41	1.097860
C26	C27	1.504519
C27	H44	1.098175
C27	H43	1.098435
C28	H47	1.089529
C28	H46	1.096147
C28	H45	1.096232

Solvation input


CPCM Dielectric	-0.05399839Eh
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	-1466.65851932	Eh
Nuclear Repulsion	2862.29070977	Eh
Electronic Energy	-4328.94922909	Eh
One Electron Energy	-7703.63136823	Eh
Two Electron Energy	3374.68213915	Eh
Potential Energy	-2927.49095688	Eh
Kinetic Energy	1460.83243756	Eh
Virial Ratio	2.00398819
Dispersion correction	-0.028135979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.41246	-47.51427	4.89819
y	26.61437	-26.27116	0.34321
z	-9.38918	9.35950	-0.02968
μ [Debye]			12.48096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65851932	Eh
Final Single Point Energy	-1466.6866553
CPCM Dielectric	-0.05399839	Eh
Nuclear Repulsion	2862.29070977	Eh
Dispersion correction	-0.028135979	Eh

Report data

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