bicyclopyrone_CONF911_gas

Title:	bicyclopyrone_CONF911_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377161
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_CONF911_gas
F	4.682443	2.212961	0.841777
F	5.069578	0.295251	-0.054065
F	4.256456	1.889750	-1.245289
O	-1.047196	2.128699	-0.438042
O	-3.649530	-1.185580	1.648113
O	-1.231306	-1.385543	1.820401
O	-0.766348	-1.631873	-1.324918
O	1.873911	-2.850821	-0.618233
N	2.138649	0.333763	-0.682928
C	-3.411888	2.130511	-0.718726
C	-4.729449	0.510710	0.374250
C	-4.490425	2.018213	0.355931
C	-3.930876	1.196790	-1.837171
C	-4.836261	0.169001	-1.127682
C	-2.101537	1.585111	-0.190685
C	-3.519154	-0.177501	0.940591
C	-2.215603	0.352993	0.603233
C	-1.107622	-0.353318	1.046900
C	0.296276	0.030566	0.779307
C	0.907963	-0.089783	-0.473579
C	1.045427	0.530868	1.829897
C	0.191619	-0.663426	-1.666978
C	2.340114	0.968387	1.602447
C	2.823436	0.868625	0.311712
C	4.215471	1.325813	-0.045507
C	-0.362107	-2.977523	-1.417437
C	0.627023	-3.432261	-0.365304
C	2.778285	-2.973827	0.441358
H	-3.240603	3.147635	-1.070215
H	-5.607437	0.197469	0.939400
H	-4.187113	2.425786	1.322728
H	-5.398311	2.542666	0.049195
H	-4.496371	1.778455	-2.565634
H	-3.115619	0.721921	-2.384814
H	-4.554179	-0.862228	-1.340653
H	-5.875184	0.281295	-1.440480
H	0.612797	0.613489	2.818496
H	-0.334117	0.155502	-2.168829
H	0.941971	-1.040570	-2.367833
H	2.931499	1.382291	2.405789
H	0.046803	-3.191210	-2.414342
H	-1.273815	-3.568877	-1.307863
H	0.256122	-3.169506	0.634442
H	0.685681	-4.532011	-0.403545
H	3.689932	-2.447596	0.162823
H	2.389812	-2.527977	1.366117
H	3.030823	-4.021183	0.652404
H	-2.239179	-1.536209	1.934640

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	1.338793
F2	C25	1.338518
F3	C25	1.326341
O4	C15	1.211738
O5	C16	1.238470
O6	H48	1.025455
O6	C18	1.295797
O7	C26	1.408100
O7	C22	1.404491
O8	C27	1.398848
O8	C28	1.398483
N9	C20	1.318259
N9	C24	1.320727
C10	H29	1.089690
C10	C13	1.546642
C10	C12	1.526676
C10	C15	1.514367
C11	C12	1.526445
C11	H30	1.090127
C11	C14	1.544012
C11	C16	1.503060
C12	H31	1.092159
C12	H32	1.092426
C13	H33	1.090311
C13	H34	1.090898
C13	C14	1.542546
C14	H36	1.090786
C14	H35	1.090119
C15	C17	1.470181
C16	C17	1.447232
C17	C18	1.386844
C18	C19	1.479832
C19	C20	1.399417
C19	C21	1.383932
C20	C22	1.505462
C21	C23	1.385414
C21	H37	1.082277
C22	H38	1.094941
C22	H39	1.093830
C23	H40	1.080005
C23	C24	1.381864
C24	C25	1.508107
C26	H42	1.092208
C26	C27	1.513984
C26	H41	1.098494
C27	H43	1.098226
C27	H44	1.101977
C28	H45	1.088853
C28	H47	1.097848
C28	H46	1.097667

Total SCF energy

	Value	Units
Total Energy	-1466.63270658	Eh
Nuclear Repulsion	2922.63243085	Eh
Electronic Energy	-4389.26513742	Eh
One Electron Energy	-7823.88060034	Eh
Two Electron Energy	3434.61546292	Eh
Potential Energy	-2927.55480600	Eh
Kinetic Energy	1460.92209942	Eh
Virial Ratio	2.00390891
Dispersion correction	-0.029688797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.46987	35.70969	-1.76018
y	-17.27138	16.73676	-0.53462
z	-4.39092	4.85371	0.46279
μ [Debye]			4.82153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63270658	Eh
Final Single Point Energy	-1466.66239537
Nuclear Repulsion	2922.63243085	Eh
Dispersion correction	-0.029688797	Eh

Report data

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