bicyclopyrone_CONF502_octanol

Title:	bicyclopyrone_CONF502_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377101
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_CONF502_octanol
F	-4.913341	-1.555716	-1.056291
F	-4.226900	-2.130352	0.904020
F	-4.909814	-0.125003	0.553652
O	1.083534	-2.225104	-0.050413
O	3.710720	1.555399	-0.999330
O	1.282377	1.607268	-1.589130
O	0.749315	1.528592	1.582896
O	-1.971092	2.707893	0.944599
N	-2.102209	-0.379585	0.715569
C	3.405197	-2.229902	0.491584
C	4.688991	-0.314985	0.066396
C	4.241137	-1.191065	1.231510
C	4.300027	-2.596513	-0.718145
C	5.174465	-1.353143	-0.972104
C	2.125992	-1.593891	-0.005060
C	3.495467	0.381308	-0.490475
C	2.241224	-0.214517	-0.479039
C	1.116999	0.557880	-0.957271
C	-0.284859	0.103581	-0.729495
C	-0.863404	0.037666	0.544289
C	-1.066058	-0.209964	-1.826531
C	-0.114959	0.439482	1.788183
C	-2.374269	-0.634768	-1.639592
C	-2.827786	-0.714812	-0.339663
C	-4.225687	-1.139238	0.008919
C	0.231484	2.812556	1.872004
C	-0.737958	3.374235	0.857326
C	-2.851015	3.035394	-0.098091
H	3.146798	-3.102239	1.092168
H	5.455781	0.418545	0.316897
H	3.685227	-0.644359	1.995769
H	5.104500	-1.656385	1.710630
H	4.917378	-3.455775	-0.455986
H	3.715529	-2.885597	-1.592363
H	5.106662	-0.983739	-1.995673
H	6.226495	-1.565821	-0.780923
H	-0.658550	-0.146854	-2.827518
H	-0.840518	0.631899	2.585180
H	0.496433	-0.405206	2.123527
H	-2.993946	-0.888715	-2.487465
H	1.096139	3.478437	1.908292
H	-0.227744	2.824822	2.869238
H	-0.857393	4.447322	1.069608
H	-0.314984	3.300034	-0.153208
H	-3.770020	2.467485	0.044541
H	-3.107622	4.102409	-0.103427
H	-2.438955	2.786513	-1.083693
H	2.846203	1.877071	-1.392719

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	1.334539
F2	C25	1.335483
F3	C25	1.339192
O4	C15	1.219510
O5	H48	1.002805
O5	C16	1.297597
O6	C18	1.236046
O7	C22	1.405444
O7	C26	1.414318
O8	C27	1.404367
O8	C28	1.403112
N9	C24	1.323765
N9	C20	1.318360
C10	C12	1.524949
C10	C15	1.512458
C10	H29	1.090157
C10	C13	1.548731
C11	H30	1.090314
C11	C16	1.489775
C11	C12	1.524985
C11	C14	1.546590
C12	H32	1.091547
C12	H31	1.091794
C13	H33	1.090037
C13	H34	1.090626
C13	C14	1.541138
C14	H35	1.090298
C14	H36	1.090206
C15	C17	1.463081
C16	C17	1.388619
C17	C18	1.445401
C18	C19	1.491132
C19	C21	1.382776
C19	C20	1.400566
C20	C22	1.506286
C21	H37	1.082599
C21	C23	1.388100
C22	H39	1.095333
C22	H38	1.094835
C23	C24	1.379094
C23	H40	1.080452
C24	C25	1.501923
C26	C27	1.511579
C26	H42	1.097960
C26	H41	1.091944
C27	H43	1.100384
C27	H44	1.097994
C28	H47	1.096880
C28	H46	1.097450
C28	H45	1.089695

Solvation input


CPCM Dielectric	-0.03550126Eh
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	-1466.66017716	Eh
Nuclear Repulsion	2914.82932697	Eh
Electronic Energy	-4381.48950412	Eh
One Electron Energy	-7809.59026577	Eh
Two Electron Energy	3428.10076164	Eh
Potential Energy	-2927.52628839	Eh
Kinetic Energy	1460.86611123	Eh
Virial Ratio	2.00396619
Dispersion correction	-0.029463715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.16750	-35.00192	3.16558
y	13.61760	-12.73856	0.87904
z	2.21813	-2.93306	-0.71493
μ [Debye]			8.54615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66017716	Eh
Final Single Point Energy	-1466.68964087
CPCM Dielectric	-0.03550126	Eh
Nuclear Repulsion	2914.82932697	Eh
Dispersion correction	-0.029463715	Eh

Report data

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