bicyclopyrone_CONF625_gas

Title:	bicyclopyrone_CONF625_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377187
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_CONF625_gas
F	-5.096468	-1.525728	1.142554
F	-5.464173	-1.409972	-0.973033
F	-4.723528	-3.238415	-0.108931
O	0.755897	-1.282138	1.467020
O	3.025283	1.103358	-1.891446
O	0.576227	0.915925	-2.063223
O	-0.357408	2.004687	0.654526
O	2.361002	3.136106	0.454549
N	-3.017319	-0.161024	0.013862
C	3.132156	-1.100812	1.544788
C	4.244056	0.159467	-0.092995
C	3.988070	0.155694	1.410566
C	3.894796	-2.131885	0.679586
C	4.676079	-1.299537	-0.358788
C	1.759816	-0.852615	0.944677
C	2.951336	0.416075	-0.794595
C	1.757944	-0.098800	-0.315343
C	0.554778	0.211989	-1.046210
C	-0.757321	-0.398170	-0.681335
C	-1.818052	0.355385	-0.180490
C	-0.984974	-1.732191	-0.966308
C	-1.655387	1.803721	0.176210
C	-2.242526	-2.273350	-0.763140
C	-3.225873	-1.432529	-0.274716
C	-4.637910	-1.904617	-0.046817
C	-0.053248	3.347280	0.899664
C	1.374854	3.465661	1.392442
C	2.528820	4.077633	-0.569481
H	2.997247	-1.438886	2.572001
H	4.985756	0.887154	-0.422994
H	3.500786	1.065594	1.759878
H	4.928909	0.045337	1.955112
H	4.576769	-2.704229	1.308995
H	3.222425	-2.855068	0.216737
H	4.489240	-1.611669	-1.386398
H	5.751744	-1.381905	-0.197097
H	-0.183185	-2.352857	-1.345223
H	-1.849259	2.422787	-0.713526
H	-2.415564	2.065105	0.922811
H	-2.434591	-3.314235	-0.976782
H	-0.709616	3.761862	1.679894
H	-0.216985	3.959763	0.000295
H	1.516328	4.490917	1.766803
H	1.510525	2.789525	2.239909
H	1.683170	4.109351	-1.265360
H	2.681118	5.090156	-0.173223
H	3.414221	3.795735	-1.136082
H	2.073907	1.200159	-2.225584

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	1.329825
F2	C25	1.336136
F3	C25	1.337986
O4	C15	1.210449
O5	C16	1.296498
O5	H48	1.012983
O6	C18	1.237054
O7	C26	1.398271
O7	C22	1.397828
O8	C28	1.401169
O8	C27	1.400263
N9	C24	1.320415
N9	C20	1.320111
C10	C12	1.526241
C10	C13	1.547031
C10	C15	1.518240
C10	H29	1.089799
C11	C12	1.525201
C11	H30	1.090205
C11	C16	1.493056
C11	C14	1.544663
C12	H31	1.089671
C12	H32	1.092651
C13	H33	1.090330
C13	H34	1.090553
C13	C14	1.543187
C14	H35	1.090100
C14	H36	1.090864
C15	C17	1.468295
C16	C17	1.385266
C17	C18	1.441653
C18	C19	1.492324
C19	C21	1.382985
C19	C20	1.394217
C20	C22	1.500457
C21	H37	1.082436
C21	C23	1.384040
C22	H38	1.101117
C22	H39	1.097089
C23	C24	1.382935
C23	H40	1.079803
C24	C25	1.506205
C26	C27	1.515361
C26	H41	1.100662
C26	H42	1.100368
C27	H43	1.100596
C27	H44	1.092596
C28	H46	1.097915
C28	H45	1.095617
C28	H47	1.088319

Total SCF energy

	Value	Units
Total Energy	-1466.63470517	Eh
Nuclear Repulsion	2888.39859255	Eh
Electronic Energy	-4355.03329772	Eh
One Electron Energy	-7755.66736441	Eh
Two Electron Energy	3400.63406669	Eh
Potential Energy	-2927.57617483	Eh
Kinetic Energy	1460.94146967	Eh
Virial Ratio	2.00389696
Dispersion correction	-0.028755951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.51953	-48.98763	2.53190
y	24.43615	-23.52866	0.90749
z	4.40520	-4.47020	-0.06501
μ [Debye]			6.83847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63470517	Eh
Final Single Point Energy	-1466.66346112
Nuclear Repulsion	2888.39859255	Eh
Dispersion correction	-0.028755951	Eh

Report data

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