bicyclopyrone_CONF169_water

Title:	bicyclopyrone_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377004
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_CONF169_water
F	4.531099	3.339584	-0.489161
F	4.619843	2.159516	1.307483
F	5.383867	1.368033	-0.538838
O	-0.921933	1.880270	0.987806
O	-3.099970	-1.393533	-1.589668
O	-0.722324	-1.011607	-2.009926
O	0.065061	-1.886638	0.905654
O	-0.942064	-4.524244	1.006750
N	2.595837	0.616879	0.531836
C	-3.224837	1.411742	1.375214
C	-4.323675	-0.228633	0.091921
C	-3.943559	0.075990	1.537744
C	-4.161196	2.195336	0.425623
C	-4.887283	1.122537	-0.408637
C	-1.895276	1.201730	0.694457
C	-3.082264	-0.543934	-0.681592
C	-1.871690	0.177124	-0.350076
C	-0.712102	-0.167863	-1.026987
C	0.624851	0.413925	-0.772617
C	1.410921	0.064831	0.329429
C	1.132428	1.313615	-1.694025
C	0.945946	-0.907596	1.383977
C	2.370147	1.894496	-1.468608
C	3.046418	1.520514	-0.324432
C	4.398771	2.102066	-0.004595
C	0.694553	-2.967343	0.243059
C	-0.355528	-3.972299	-0.150395
C	-2.037008	-5.356703	0.702518
H	-3.054530	1.939095	2.313741
H	-5.035112	-1.045952	-0.024153
H	-3.327825	-0.699244	1.998467
H	-4.841043	0.198512	2.146248
H	-4.870788	2.767144	1.023244
H	-3.619097	2.912440	-0.191857
H	-4.751771	1.257579	-1.482173
H	-5.960652	1.141637	-0.220762
H	0.558349	1.589332	-2.569036
H	1.825076	-1.350073	1.865458
H	0.412207	-0.346344	2.156788
H	2.769742	2.612053	-2.170896
H	1.445034	-3.430313	0.896776
H	1.216788	-2.637467	-0.662921
H	-1.118295	-3.494664	-0.779897
H	0.120841	-4.748822	-0.763401
H	-1.747165	-6.209380	0.076758
H	-2.440004	-5.740698	1.639901
H	-2.833366	-4.811161	0.181601
H	-1.682678	-1.349326	-2.094427

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	1.335577
F2	C25	1.331812
F3	C25	1.339640
O4	C15	1.222238
O5	C16	1.243678
O6	C18	1.295445
O6	H48	1.021506
O7	C26	1.415350
O7	C22	1.401169
O8	C28	1.408704
O8	C27	1.409841
N9	C20	1.322782
N9	C24	1.323924
C10	C12	1.525520
C10	C13	1.546774
C10	H29	1.089926
C10	C15	1.508399
C11	C12	1.525676
C11	H30	1.089783
C11	C16	1.496275
C11	C14	1.547214
C12	H32	1.091222
C12	H31	1.091962
C13	H33	1.089787
C13	H34	1.090592
C13	C14	1.540808
C14	H35	1.090449
C14	H36	1.089855
C15	C17	1.463360
C16	C17	1.447521
C17	C18	1.386315
C18	C19	1.480076
C19	C20	1.397955
C19	C21	1.384222
C20	C22	1.507941
C21	C23	1.385707
C21	H37	1.082234
C22	H38	1.095664
C22	H39	1.094129
C23	H40	1.080635
C23	C24	1.380704
C24	C25	1.506439
C26	H41	1.097683
C26	C27	1.505793
C26	H42	1.096516
C27	H44	1.098040
C27	H43	1.098281
C28	H46	1.090204
C28	H47	1.096885
C28	H45	1.096651

Solvation input


CPCM Dielectric	-0.04514280Eh
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	-1466.65569217	Eh
Nuclear Repulsion	2848.23974760	Eh
Electronic Energy	-4314.89543977	Eh
One Electron Energy	-7675.54135434	Eh
Two Electron Energy	3360.64591458	Eh
Potential Energy	-2927.49176154	Eh
Kinetic Energy	1460.83606937	Eh
Virial Ratio	2.00398376
Dispersion correction	-0.026846883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.97390	45.35442	-2.61948
y	-26.52962	26.03853	-0.49109
z	2.71546	-4.10446	-1.38900
μ [Debye]			7.63901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65569217	Eh
Final Single Point Energy	-1466.68253905
CPCM Dielectric	-0.0451428	Eh
Nuclear Repulsion	2848.2397476	Eh
Dispersion correction	-0.026846883	Eh

Report data

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