bicyclopyrone_CONF1411_water

Title:	bicyclopyrone_CONF1411_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377033
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_CONF1411_water
F	-4.633131	-2.176631	-0.707100
F	-4.149604	-1.796130	1.354702
F	-5.022718	-0.244963	0.152593
O	3.757417	1.252806	-1.493020
O	1.008045	-2.266358	-0.020830
O	1.302931	1.410589	-1.914233
O	0.915852	1.631955	1.224707
O	-1.843451	2.857195	0.702100
N	-2.017201	-0.330521	0.707183
C	4.693355	-0.522828	-0.236524
C	3.321662	-2.257700	0.554523
C	4.515949	-2.031990	-0.367734
C	4.617584	-0.305198	1.293471
C	3.688238	-1.423077	1.804719
C	3.517753	0.146245	-0.857994
C	2.077341	-1.676156	-0.069862
C	2.234870	-0.372025	-0.714145
C	1.125671	0.416562	-1.197601
C	-0.276950	0.036071	-0.865153
C	-0.797946	0.098852	0.431906
C	-1.102293	-0.390001	-1.890406
C	0.011556	0.618460	1.591735
C	-2.387093	-0.819443	-1.598229
C	-2.775908	-0.794904	-0.273773
C	-4.147377	-1.260099	0.135851
C	0.459927	2.965585	1.368409
C	-0.591229	3.416768	0.380235
C	-2.785218	2.995798	-0.334193
H	5.613935	-0.137331	-0.673338
H	3.141147	-3.305966	0.790234
H	4.348202	-2.362645	-1.393947
H	5.398335	-2.547584	0.014502
H	5.621057	-0.408797	1.705479
H	4.264751	0.692420	1.554984
H	2.805900	-1.033694	2.314642
H	4.207547	-2.061805	2.518689
H	-0.740610	-0.424213	-2.909862
H	-0.667708	0.942306	2.385990
H	0.600339	-0.207301	2.005533
H	-3.040420	-1.167141	-2.385500
H	1.340827	3.593366	1.224389
H	0.103532	3.137045	2.391930
H	-0.637228	4.514449	0.419324
H	-0.290768	3.152075	-0.641141
H	-3.717003	2.534058	-0.008808
H	-2.986493	4.047693	-0.569553
H	-2.456619	2.501212	-1.255915
H	2.881831	1.594632	-1.844033

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	1.336620
F2	C25	1.331515
F3	C25	1.340524
O4	H48	1.003347
O4	C15	1.298143
O5	C16	1.222349
O6	C18	1.238173
O7	C22	1.406994
O7	C26	1.416717
O8	C27	1.408822
O8	C28	1.407139
N9	C24	1.324221
N9	C20	1.321636
C10	C12	1.525208
C10	H29	1.089441
C10	C13	1.547252
C10	C15	1.488598
C11	C14	1.547244
C11	H30	1.089498
C11	C16	1.508769
C11	C12	1.525721
C12	H32	1.091122
C12	H31	1.091139
C13	H33	1.089698
C13	H34	1.090010
C13	C14	1.541010
C14	H36	1.089683
C14	H35	1.090945
C15	C17	1.391073
C16	C17	1.463104
C17	C18	1.444272
C18	C19	1.490852
C19	C21	1.383428
C19	C20	1.399193
C20	C22	1.506814
C21	H37	1.082255
C21	C23	1.385821
C22	H39	1.095343
C22	H38	1.094128
C23	C24	1.380566
C23	H40	1.080521
C24	C25	1.505033
C26	C27	1.511616
C26	H42	1.097274
C26	H41	1.091254
C27	H43	1.099340
C27	H44	1.097063
C28	H47	1.096432
C28	H46	1.096535
C28	H45	1.089634

Solvation input


CPCM Dielectric	-0.04386249Eh
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	-1466.65389219	Eh
Nuclear Repulsion	2930.03818731	Eh
Electronic Energy	-4396.69207949	Eh
One Electron Energy	-7840.05310938	Eh
Two Electron Energy	3443.36102989	Eh
Potential Energy	-2927.49558991	Eh
Kinetic Energy	1460.84169773	Eh
Virial Ratio	2.00397866
Dispersion correction	-0.030205957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.94437	-33.67807	3.26630
y	16.51969	-15.64443	0.87525
z	4.67048	-5.40668	-0.73620
μ [Debye]			8.79652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65389219	Eh
Final Single Point Energy	-1466.68409814
CPCM Dielectric	-0.04386249	Eh
Nuclear Repulsion	2930.03818731	Eh
Dispersion correction	-0.030205957	Eh

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