bicyclopyrone_CONF827_gas

Title:	bicyclopyrone_CONF827_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377166
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_CONF827_gas
F	-4.910495	-3.042382	-0.890176
F	-4.838742	-2.226752	1.103175
F	-5.582055	-1.030854	-0.520276
O	0.749971	-1.486670	1.205277
O	2.946130	1.385614	-1.805447
O	0.490843	1.173883	-1.980959
O	-0.358981	1.915410	0.874654
O	2.100060	3.371912	0.371040
N	-3.035116	-0.220693	0.080384
C	3.119607	-1.255342	1.309049
C	4.194012	0.223293	-0.162680
C	3.947660	0.026240	1.330339
C	3.900879	-2.153940	0.323087
C	4.649116	-1.182125	-0.613434
C	1.738973	-0.959700	0.747993
C	2.889709	0.553320	-0.814376
C	1.710111	-0.034159	-0.390288
C	0.489631	0.352166	-1.060948
C	-0.811851	-0.314173	-0.752617
C	-1.845107	0.329827	-0.073343
C	-1.063586	-1.570983	-1.273521
C	-1.690235	1.703291	0.508494
C	-2.315442	-2.143195	-1.121487
C	-3.268391	-1.413424	-0.434933
C	-4.661114	-1.931850	-0.186088
C	-0.109208	3.240393	1.251593
C	1.353635	3.443071	1.551467
C	3.419073	3.804879	0.530128
H	2.995928	-1.720685	2.286626
H	4.924198	0.996638	-0.403645
H	3.431400	0.866755	1.797694
H	4.892021	-0.123495	1.858873
H	4.605201	-2.776411	0.875930
H	3.244031	-2.836706	-0.216618
H	4.450303	-1.365130	-1.669378
H	5.728778	-1.262412	-0.479403
H	-0.285256	-2.106509	-1.802027
H	-2.013209	2.441575	-0.242037
H	-2.372686	1.797803	1.362567
H	-2.527079	-3.121735	-1.526536
H	-0.682642	3.500253	2.153582
H	-0.417019	3.940338	0.461508
H	1.457164	4.431810	2.024338
H	1.693001	2.700847	2.290030
H	3.473583	4.851297	0.858641
H	3.976159	3.200995	1.259552
H	3.916332	3.721524	-0.434725
H	1.991265	1.531179	-2.105904

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	1.338362
F2	C25	1.334435
F3	C25	1.331018
O4	C15	1.210343
O5	H48	1.011549
O5	C16	1.295422
O6	C18	1.233548
O7	C26	1.400018
O7	C22	1.396891
O8	C28	1.397342
O8	C27	1.398435
N9	C20	1.320161
N9	C24	1.320067
C10	C12	1.525968
C10	C13	1.545958
C10	C15	1.519322
C10	H29	1.089724
C11	C12	1.525983
C11	H30	1.090550
C11	C16	1.494935
C11	C14	1.544506
C12	H31	1.091518
C12	H32	1.092514
C13	H33	1.090493
C13	H34	1.090367
C13	C14	1.543164
C14	H35	1.089970
C14	H36	1.090908
C15	C17	1.467359
C16	C17	1.384353
C17	C18	1.445200
C18	C19	1.494300
C19	C20	1.394190
C19	C21	1.383576
C20	C22	1.499641
C21	H37	1.082545
C21	C23	1.384805
C22	H38	1.101214
C22	H39	1.097321
C23	H40	1.079998
C23	C24	1.382763
C24	C25	1.506774
C26	C27	1.506955
C26	H41	1.099972
C26	H42	1.099502
C27	H44	1.100700
C27	H43	1.100877
C28	H45	1.098127
C28	H46	1.098672
C28	H47	1.088649

Total SCF energy

	Value	Units
Total Energy	-1466.63405483	Eh
Nuclear Repulsion	2880.72820472	Eh
Electronic Energy	-4347.36225955	Eh
One Electron Energy	-7740.25363255	Eh
Two Electron Energy	3392.89137300	Eh
Potential Energy	-2927.56992143	Eh
Kinetic Energy	1460.93586660	Eh
Virial Ratio	2.00390037
Dispersion correction	-0.028467248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.45970	-51.58857	2.87113
y	23.18583	-22.42784	0.75800
z	8.48575	-8.23213	0.25362
μ [Debye]			7.57537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63405483	Eh
Final Single Point Energy	-1466.66252208
Nuclear Repulsion	2880.72820472	Eh
Dispersion correction	-0.028467248	Eh

Report data

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