bicyclopyrone_CONF1420_octanol

Title:	bicyclopyrone_CONF1420_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377137
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_CONF1420_octanol
F	-5.327460	-1.671634	-1.327829
F	-4.569311	-3.145995	0.043113
F	-5.198051	-1.220859	0.771415
O	3.120664	1.162442	-1.999214
O	0.787843	-1.410119	1.167772
O	0.633387	1.271480	-2.019421
O	-0.502807	2.446778	0.466099
O	2.180274	2.718119	1.492480
N	-2.995465	-0.044611	-0.115414
C	4.301070	-0.337814	-0.602317
C	3.147546	-1.629219	0.974040
C	4.049644	-1.798511	-0.242294
C	4.674421	0.280055	0.765137
C	3.872794	-0.536005	1.796320
C	3.018141	0.251528	-1.082763
C	1.794551	-1.101064	0.553145
C	1.791601	-0.155862	-0.565999
C	0.588473	0.386863	-1.157008
C	-0.742540	-0.210832	-0.843746
C	-1.810072	0.516607	-0.314841
C	-0.957894	-1.535952	-1.195565
C	-1.745694	1.986290	0.027125
C	-2.202894	-2.105720	-1.008832
C	-3.183850	-1.306844	-0.449548
C	-4.576175	-1.837255	-0.230444
C	-0.167918	2.094409	1.791126
C	1.008843	2.925063	2.248501
C	2.405877	3.653695	0.463283
H	5.074003	-0.182528	-1.355419
H	2.997061	-2.544236	1.547128
H	3.596337	-2.375292	-1.050440
H	4.986509	-2.285337	0.034636
H	5.747206	0.154190	0.912640
H	4.471245	1.348860	0.814849
H	3.177096	0.079792	2.367445
H	4.536980	-1.012127	2.517621
H	-0.156849	-2.124736	-1.624689
H	-1.994271	2.556652	-0.873380
H	-2.535241	2.194097	0.759572
H	-2.384675	-3.134151	-1.287434
H	0.063892	1.025842	1.871804
H	-1.006147	2.292257	2.473481
H	0.733224	3.987384	2.261632
H	1.225913	2.639460	3.282422
H	3.418673	3.498361	0.090150
H	1.713191	3.555428	-0.376134
H	2.342679	4.684570	0.831767
H	2.190336	1.473689	-2.221414

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	1.340192
F2	C25	1.337042
F3	C25	1.330562
O4	C15	1.296209
O4	H48	1.005862
O5	C16	1.219320
O6	C18	1.236253
O7	C22	1.396251
O7	C26	1.411386
O8	C28	1.409058
O8	C27	1.409484
N9	C24	1.319230
N9	C20	1.326610
C10	C12	1.525276
C10	H29	1.090276
C10	C15	1.491328
C10	C13	1.546313
C11	C14	1.548304
C11	C16	1.512182
C11	H30	1.090106
C11	C12	1.523781
C12	H32	1.091515
C12	H31	1.091450
C13	H34	1.089080
C13	H33	1.090168
C13	C14	1.540097
C14	H35	1.090589
C14	H36	1.090005
C15	C17	1.391909
C16	C17	1.464889
C17	C18	1.446153
C18	C19	1.492303
C19	C21	1.387839
C19	C20	1.395898
C20	C22	1.510316
C21	H37	1.082814
C21	C23	1.381857
C22	H39	1.096835
C22	H38	1.094538
C23	C24	1.383212
C23	H40	1.080895
C24	C25	1.505959
C26	H41	1.096394
C26	H42	1.098808
C26	C27	1.511272
C27	H44	1.094386
C27	H43	1.097572
C28	H47	1.096575
C28	H46	1.092745
C28	H45	1.090464

Solvation input


CPCM Dielectric	-0.03460396Eh
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	-1466.65987634	Eh
Nuclear Repulsion	2898.60202201	Eh
Electronic Energy	-4365.26189835	Eh
One Electron Energy	-7776.67481501	Eh
Two Electron Energy	3411.41291666	Eh
Potential Energy	-2927.49819952	Eh
Kinetic Energy	1460.83832319	Eh
Virial Ratio	2.00398508
Dispersion correction	-0.029923503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.19320	-46.95220	3.24100
y	20.77699	-20.98557	-0.20857
z	10.89881	-11.05590	-0.15709
μ [Debye]			8.26466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65987634	Eh
Final Single Point Energy	-1466.68979984
CPCM Dielectric	-0.03460396	Eh
Nuclear Repulsion	2898.60202201	Eh
Dispersion correction	-0.029923503	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License