bicyclopyrone_CONF1274_octanol

Title:	bicyclopyrone_CONF1274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377143
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_CONF1274_octanol
F	5.168418	1.218052	-0.567082
F	4.727528	3.148959	0.271838
F	5.309882	1.522532	1.554665
O	-0.928973	1.563354	-1.174145
O	-3.118412	-1.056536	2.055193
O	-0.715321	-0.831958	2.268904
O	0.325607	-2.202553	-0.104813
O	-0.958785	-3.949643	-1.943375
N	2.932785	0.136860	0.470158
C	-3.303455	1.455477	-1.151075
C	-4.407839	0.129601	0.445620
C	-4.309497	1.581307	-0.012083
C	-3.822920	0.226726	-1.932080
C	-4.546393	-0.643569	-0.886268
C	-1.925803	1.149772	-0.607860
C	-3.118703	-0.258464	1.104102
C	-1.884877	0.300137	0.587476
C	-0.708523	-0.039713	1.246744
C	0.636348	0.500984	0.948651
C	1.708326	-0.338564	0.629261
C	0.881647	1.855787	1.107611
C	1.554136	-1.828825	0.448601
C	2.168057	2.342817	0.948760
C	3.154894	1.429473	0.629486
C	4.596042	1.835691	0.466131
C	0.212283	-1.930318	-1.488086
C	-1.056770	-2.549682	-2.006639
C	-2.130605	-4.593303	-2.371326
H	-3.234041	2.342360	-1.781301
H	-5.229472	-0.073636	1.132541
H	-3.996430	2.268004	0.777285
H	-5.274061	1.927025	-0.389152
H	-4.517730	0.565331	-2.700985
H	-3.023006	-0.307536	-2.446199
H	-4.143072	-1.655237	-0.823448
H	-5.605728	-0.743057	-1.123762
H	0.078836	2.531170	1.371755
H	2.398720	-2.186254	-0.152926
H	1.630873	-2.317504	1.424120
H	2.370703	3.396582	1.074579
H	1.078679	-2.329967	-2.031968
H	0.179405	-0.852339	-1.684782
H	-1.915715	-2.187841	-1.423316
H	-1.207038	-2.208144	-3.040361
H	-2.394679	-4.333419	-3.403181
H	-1.960562	-5.668273	-2.324300
H	-2.991229	-4.354946	-1.734809
H	-1.691426	-1.131418	2.401699

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	1.332900
F2	C25	1.334058
F3	C25	1.338859
O4	C15	1.218769
O5	C16	1.241569
O6	C18	1.293255
O6	H48	1.029608
O7	C22	1.398293
O7	C26	1.414354
O8	C27	1.404811
O8	C28	1.403781
N9	C24	1.321199
N9	C20	1.323118
C10	H29	1.090213
C10	C15	1.512106
C10	C13	1.545847
C10	C12	1.524879
C11	C16	1.498688
C11	C12	1.525324
C11	H30	1.090067
C11	C14	1.546258
C12	H32	1.091827
C12	H31	1.092092
C13	H33	1.090243
C13	H34	1.090695
C13	C14	1.540957
C14	H35	1.090911
C14	H36	1.090180
C15	C17	1.467100
C16	C17	1.449574
C17	C18	1.390662
C18	C19	1.479828
C19	C21	1.385977
C19	C20	1.398566
C20	C22	1.509069
C21	C23	1.384660
C21	H37	1.081859
C22	H39	1.093770
C22	H38	1.096774
C23	H40	1.080424
C23	C24	1.382020
C24	C25	1.506189
C26	C27	1.504329
C26	H41	1.098257
C26	H42	1.096270
C27	H43	1.099537
C27	H44	1.099004
C28	H46	1.089351
C28	H45	1.096357
C28	H47	1.096650

Solvation input


CPCM Dielectric	-0.03801731Eh
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	-1466.66132418	Eh
Nuclear Repulsion	2856.89430825	Eh
Electronic Energy	-4323.55563243	Eh
One Electron Energy	-7692.03523640	Eh
Two Electron Energy	3368.47960397	Eh
Potential Energy	-2927.51784787	Eh
Kinetic Energy	1460.85652369	Eh
Virial Ratio	2.00397356
Dispersion correction	-0.027849203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.48418	48.12779	-3.35639
y	-21.80948	22.81503	1.00556
z	-17.32046	16.75768	-0.56278
μ [Debye]			9.02007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66132418	Eh
Final Single Point Energy	-1466.68917338
CPCM Dielectric	-0.03801731	Eh
Nuclear Repulsion	2856.89430825	Eh
Dispersion correction	-0.027849203	Eh

Report data

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