bicyclopyrone_CONF1627_water

Title:	bicyclopyrone_CONF1627_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377007
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_CONF1627_water
F	-5.339447	-0.990636	-1.264259
F	-4.779461	-2.997438	-0.728122
F	-4.901756	-1.472206	0.782536
O	3.362795	0.749100	-2.139278
O	0.900088	-1.473827	1.199341
O	0.912749	0.697263	-2.374457
O	-0.185711	2.207877	0.021628
O	1.136887	3.953310	1.934951
N	-2.831952	-0.059352	-0.570990
C	4.485358	-0.334012	-0.362358
C	3.274785	-1.492388	1.274531
C	4.329943	-1.741205	0.204476
C	4.586294	0.545455	0.910375
C	3.818854	-0.236968	1.992396
C	3.231121	0.016329	-1.080186
C	1.942006	-1.157121	0.644112
C	1.984787	-0.399883	-0.607594
C	0.818664	-0.014183	-1.361626
C	-0.546688	-0.509314	-1.030635
C	-1.593063	0.372367	-0.744245
C	-0.829088	-1.859034	-1.149804
C	-1.382540	1.861762	-0.623800
C	-2.131938	-2.301963	-0.987873
C	-3.090348	-1.351534	-0.700061
C	-4.532975	-1.710615	-0.480311
C	-0.206430	1.966502	1.416666
C	1.042104	2.549346	2.034695
C	0.289232	4.643138	2.826548
H	5.336713	-0.204871	-1.029736
H	3.131535	-2.327926	1.959401
H	4.036830	-2.480065	-0.542918
H	5.265786	-2.071027	0.658205
H	5.637560	0.657408	1.173368
H	4.188930	1.548699	0.751935
H	3.029986	0.350310	2.462220
H	4.493032	-0.555636	2.787209
H	-0.044336	-2.566463	-1.383353
H	-1.345895	2.302383	-1.623432
H	-2.252934	2.291477	-0.114849
H	-2.365973	-3.351955	-1.083806
H	-0.227915	0.893412	1.638452
H	-1.111393	2.397257	1.864509
H	1.085261	2.224857	3.082664
H	1.923069	2.140321	1.532778
H	0.447101	4.325908	3.863433
H	0.523920	5.704361	2.753538
H	-0.772739	4.516701	2.592501
H	2.432604	0.931953	-2.490255

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	1.335418
F2	C25	1.333446
F3	C25	1.337019
O4	C15	1.294592
O4	H48	1.010879
O5	C16	1.222365
O6	C18	1.241303
O7	C26	1.415917
O7	C22	1.403130
O8	C27	1.410690
O8	C28	1.410435
N9	C20	1.323346
N9	C24	1.324070
C10	C15	1.486986
C10	C12	1.525007
C10	H29	1.089438
C10	C13	1.550322
C11	C16	1.511996
C11	C14	1.545128
C11	H30	1.089812
C11	C12	1.523249
C12	H31	1.091067
C12	H32	1.091080
C13	H33	1.089431
C13	H34	1.090642
C13	C14	1.540104
C14	H36	1.089859
C14	H35	1.089928
C15	C17	1.396397
C16	C17	1.463560
C17	C18	1.441240
C18	C19	1.489596
C19	C20	1.397956
C19	C21	1.384086
C20	C22	1.509014
C21	C23	1.385578
C21	H37	1.082052
C22	H38	1.093048
C22	H39	1.096025
C23	C24	1.380109
C23	H40	1.080027
C24	C25	1.502798
C26	H41	1.095980
C26	H42	1.097757
C26	C27	1.510134
C27	H43	1.097905
C27	H44	1.093308
C28	H46	1.089313
C28	H45	1.095759
C28	H47	1.094782

Solvation input


CPCM Dielectric	-0.04846844Eh
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	-1466.65758625	Eh
Nuclear Repulsion	2851.81074927	Eh
Electronic Energy	-4318.46833552	Eh
One Electron Energy	-7682.49036540	Eh
Two Electron Energy	3364.02202988	Eh
Potential Energy	-2927.50973875	Eh
Kinetic Energy	1460.85215250	Eh
Virial Ratio	2.00397400
Dispersion correction	-0.027581562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.63042	-42.33607	3.29436
y	20.98021	-22.08591	-1.10570
z	19.08883	-18.25337	0.83546
μ [Debye]			9.08434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65758625	Eh
Final Single Point Energy	-1466.68516781
CPCM Dielectric	-0.04846844	Eh
Nuclear Repulsion	2851.81074927	Eh
Dispersion correction	-0.027581562	Eh

Report data

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