bicyclopyrone_CONF1413_octanol

Title:	bicyclopyrone_CONF1413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377139
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_CONF1413_octanol
F	-4.583291	-0.674764	1.261641
F	-5.118960	-0.664965	-0.821730
F	-4.337877	-2.455885	0.079377
O	3.746876	1.225781	-1.530115
O	1.045917	-2.273430	0.066779
O	1.293494	1.366239	-1.908768
O	0.908156	1.585204	1.254561
O	-1.845823	2.836016	0.758109
N	-2.060469	-0.275374	0.678473
C	4.718673	-0.526187	-0.272692
C	3.371471	-2.245660	0.590663
C	4.542015	-2.038332	-0.365860
C	4.678725	-0.271633	1.253110
C	3.769425	-1.383328	1.812436
C	3.525995	0.127986	-0.878705
C	2.109844	-1.684364	-0.020872
C	2.250095	-0.396447	-0.702657
C	1.129726	0.374433	-1.186711
C	-0.273592	-0.008485	-0.860128
C	-0.813353	0.083812	0.425539
C	-1.095717	-0.424368	-1.894626
C	-0.008980	0.578800	1.599814
C	-2.403833	-0.787681	-1.623903
C	-2.824370	-0.703889	-0.309483
C	-4.222675	-1.120373	0.062226
C	0.464085	2.921679	1.392140
C	-0.596178	3.378568	0.415012
C	-2.813073	2.999905	-0.245717
H	5.626831	-0.148288	-0.742285
H	3.199022	-3.288618	0.855899
H	4.348483	-2.391168	-1.380643
H	5.435524	-2.546067	0.002020
H	5.692042	-0.354292	1.646317
H	4.322576	0.729658	1.497328
H	2.900972	-0.988138	2.341637
H	4.312881	-2.005763	2.523430
H	-0.717251	-0.488333	-2.906804
H	-0.696474	0.894665	2.390998
H	0.567379	-0.258519	2.008310
H	-3.055461	-1.123122	-2.419009
H	1.349498	3.539748	1.231903
H	0.121683	3.106806	2.418824
H	-0.626910	4.478087	0.450184
H	-0.309721	3.107555	-0.609830
H	-3.740036	2.541515	0.099037
H	-3.014817	4.057607	-0.458614
H	-2.519234	2.520167	-1.187655
H	2.860709	1.559857	-1.868276

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	1.329364
F2	C25	1.338694
F3	C25	1.340581
O4	H48	1.005610
O4	C15	1.295483
O5	C16	1.219271
O6	C18	1.237686
O7	C22	1.404702
O7	C26	1.415024
O8	C27	1.404881
O8	C28	1.403602
N9	C24	1.320313
N9	C20	1.322229
C10	C12	1.525277
C10	H29	1.089989
C10	C13	1.547406
C10	C15	1.489186
C11	C14	1.547486
C11	H30	1.089885
C11	C12	1.525809
C11	C16	1.510209
C12	H32	1.091553
C12	H31	1.091665
C13	H34	1.090444
C13	H33	1.090071
C13	C14	1.541278
C14	H36	1.090084
C14	H35	1.091073
C15	C17	1.390663
C16	C17	1.463978
C17	C18	1.443534
C18	C19	1.490833
C19	C21	1.385292
C19	C20	1.397426
C20	C22	1.506967
C21	H37	1.082512
C21	C23	1.384361
C22	H39	1.095519
C22	H38	1.094710
C23	C24	1.382596
C23	H40	1.081357
C24	C25	1.505617
C26	C27	1.512509
C26	H42	1.097994
C26	H41	1.091623
C27	H43	1.100511
C27	H44	1.098092
C28	H47	1.097150
C28	H46	1.097615
C28	H45	1.090063

Solvation input


CPCM Dielectric	-0.03525280Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65881193	Eh
Nuclear Repulsion	2926.83249042	Eh
Electronic Energy	-4393.49130235	Eh
One Electron Energy	-7833.38931712	Eh
Two Electron Energy	3439.89801477	Eh
Potential Energy	-2927.52162752	Eh
Kinetic Energy	1460.86281559	Eh
Virial Ratio	2.00396752
Dispersion correction	-0.030112738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.54777	-34.43058	3.11719
y	15.75289	-14.94953	0.80336
z	5.27931	-5.96353	-0.68422
μ [Debye]			8.36496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65881193	Eh
Final Single Point Energy	-1466.68892467
CPCM Dielectric	-0.0352528	Eh
Nuclear Repulsion	2926.83249042	Eh
Dispersion correction	-0.030112738	Eh

Report data

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