bicyclopyrone_CONF1540_gas

Title:	bicyclopyrone_CONF1540_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377211
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_CONF1540_gas
F	-4.540739	-2.541679	0.980556
F	-5.455167	-0.906969	-0.071384
F	-5.000428	-2.737030	-1.114139
O	3.088533	1.393954	-1.839775
O	0.861601	-1.878291	0.702106
O	0.645829	1.220905	-2.072085
O	0.023078	1.594071	0.999418
O	0.983522	4.479487	1.101685
N	-2.637276	-0.637182	0.449512
C	4.328120	-0.068005	-0.448911
C	3.233151	-1.708334	0.818602
C	4.266482	-1.585496	-0.296331
C	4.457548	0.410856	1.015218
C	3.716880	-0.658502	1.844784
C	3.023388	0.398283	-1.010356
C	1.858543	-1.310760	0.310711
C	1.827447	-0.190694	-0.634458
C	0.604253	0.331244	-1.217043
C	-0.736768	-0.263742	-0.927370
C	-1.441502	-0.112525	0.271422
C	-1.357915	-0.952496	-1.954988
C	-0.901466	0.645376	1.446030
C	-2.607348	-1.521272	-1.756357
C	-3.196167	-1.338837	-0.520795
C	-4.557744	-1.889117	-0.178483
C	0.738834	2.217690	2.031771
C	1.636829	3.307090	1.478585
C	0.339652	4.442929	-0.147194
H	5.140954	0.291691	-1.080376
H	3.159600	-2.706401	1.249786
H	3.985666	-2.102675	-1.215306
H	5.234565	-1.977734	0.023659
H	5.514523	0.451152	1.280655
H	4.062044	1.416507	1.160724
H	2.893083	-0.245940	2.428333
H	4.392588	-1.131807	2.557717
H	-0.862251	-1.063638	-2.910698
H	-1.740187	1.111459	1.977729
H	-0.438395	-0.071423	2.139622
H	-3.091519	-2.075431	-2.546844
H	1.364876	1.481869	2.561606
H	0.057472	2.652015	2.776741
H	2.336323	3.583988	2.272755
H	2.235932	2.897529	0.649946
H	0.117491	5.472716	-0.425173
H	0.979111	4.009367	-0.925318
H	-0.595079	3.877554	-0.133898
H	2.136576	1.575988	-2.133656

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	1.330225
F2	C25	1.334711
F3	C25	1.338050
O4	C15	1.297513
O4	H48	1.012781
O5	C16	1.212095
O6	C18	1.234634
O7	C26	1.402484
O7	C22	1.397951
O8	C27	1.394051
O8	C28	1.405562
N9	C20	1.317899
N9	C24	1.321429
C10	H29	1.090334
C10	C12	1.526388
C10	C15	1.494982
C10	C13	1.545876
C11	C16	1.518409
C11	C14	1.545701
C11	H30	1.089710
C11	C12	1.525103
C12	H32	1.092442
C12	H31	1.091259
C13	H34	1.090380
C13	H33	1.090540
C13	C14	1.542821
C14	H36	1.090354
C14	H35	1.090586
C15	C17	1.385088
C16	C17	1.465899
C17	C18	1.451905
C18	C19	1.495412
C19	C20	1.398792
C19	C21	1.384270
C20	C22	1.498585
C21	H37	1.082320
C21	C23	1.387099
C22	H39	1.099684
C22	H38	1.096991
C23	C24	1.380798
C23	H40	1.079992
C24	C25	1.507938
C26	H42	1.099033
C26	C27	1.516312
C26	H41	1.101856
C27	H43	1.093924
C27	H44	1.101502
C28	H46	1.096522
C28	H45	1.089536
C28	H47	1.092496

Total SCF energy

	Value	Units
Total Energy	-1466.63296666	Eh
Nuclear Repulsion	2882.06180584	Eh
Electronic Energy	-4348.69477250	Eh
One Electron Energy	-7742.01670230	Eh
Two Electron Energy	3393.32192980	Eh
Potential Energy	-2927.54931087	Eh
Kinetic Energy	1460.91634421	Eh
Virial Ratio	2.00391304
Dispersion correction	-0.029289261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.05165	-46.40555	2.64609
y	22.11830	-22.30820	-0.18990
z	9.44671	-9.62339	-0.17668
μ [Debye]			6.75807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63296666	Eh
Final Single Point Energy	-1466.66225593
Nuclear Repulsion	2882.06180584	Eh
Dispersion correction	-0.029289261	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License