bicyclopyrone_CONF1435_octanol

Title:	bicyclopyrone_CONF1435_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377135
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_CONF1435_octanol
F	-5.020440	-2.633353	-1.096671
F	-4.621128	-2.285105	0.990867
F	-5.410663	-0.703239	-0.228771
O	3.172741	1.401948	-1.666523
O	0.936888	-2.188453	0.387868
O	0.742415	1.123490	-2.097196
O	0.166527	1.589268	0.989827
O	1.027447	4.485220	1.437329
N	-2.556183	-0.613427	0.412733
C	4.361304	-0.050488	-0.225299
C	3.245380	-1.811274	0.856259
C	4.385278	-1.572608	-0.130037
C	4.290354	0.377093	1.259091
C	3.517031	-0.758047	1.957807
C	3.096185	0.361283	-0.896501
C	1.924107	-1.500040	0.192530
C	1.904527	-0.315465	-0.665768
C	0.701290	0.202515	-1.270893
C	-0.650635	-0.366619	-0.984272
C	-1.329100	-0.163330	0.223470
C	-1.308042	-1.033604	-2.002390
C	-0.695108	0.557509	1.385356
C	-2.589337	-1.521918	-1.790058
C	-3.159598	-1.285918	-0.556154
C	-4.557069	-1.735161	-0.223138
C	-0.500673	2.761386	0.562154
C	0.495247	3.867451	0.291572
C	2.049569	3.773329	2.093097
H	5.213837	0.382433	-0.748873
H	3.209237	-2.826651	1.250728
H	4.247414	-2.071989	-1.090790
H	5.335273	-1.908263	0.289720
H	5.307137	0.457328	1.644618
H	3.822991	1.353302	1.390703
H	2.598373	-0.408552	2.431550
H	4.121744	-1.211116	2.743402
H	-0.823338	-1.193613	-2.957103
H	-1.489340	0.919011	2.049074
H	-0.098602	-0.154507	1.962945
H	-3.107666	-2.054737	-2.574073
H	-1.225021	3.088155	1.320149
H	-1.065789	2.578283	-0.361656
H	1.295674	3.497666	-0.364862
H	-0.033241	4.648753	-0.260231
H	1.677943	2.937734	2.692323
H	2.794040	3.386570	1.387315
H	2.554984	4.467707	2.765208
H	2.254553	1.560197	-2.046915

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	1.335860
F2	C25	1.334298
F3	C25	1.339223
O4	C15	1.296834
O4	H48	1.006385
O5	C16	1.219291
O6	C18	1.238008
O7	C26	1.414892
O7	C22	1.401208
O8	C28	1.407677
O8	C27	1.406284
N9	C20	1.320659
N9	C24	1.324800
C10	C15	1.490166
C10	C12	1.525286
C10	H29	1.090121
C10	C13	1.546374
C11	C14	1.548060
C11	H30	1.089909
C11	C16	1.511015
C11	C12	1.526142
C12	H32	1.091490
C12	H31	1.091528
C13	H34	1.090291
C13	H33	1.090374
C13	C14	1.541031
C14	H36	1.090004
C14	H35	1.091106
C15	C17	1.389703
C16	C17	1.462968
C17	C18	1.443003
C18	C19	1.494579
C19	C20	1.400101
C19	C21	1.383336
C20	C22	1.507161
C21	H37	1.082598
C21	C23	1.387535
C22	H39	1.093799
C22	H38	1.096362
C23	C24	1.379642
C23	H40	1.080389
C24	C25	1.505206
C26	H41	1.098187
C26	C27	1.512763
C26	H42	1.098320
C27	H44	1.092803
C27	H43	1.099241
C28	H46	1.096334
C28	H47	1.090568
C28	H45	1.093342

Solvation input


CPCM Dielectric	-0.03566854Eh
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	-1466.66120703	Eh
Nuclear Repulsion	2878.34375117	Eh
Electronic Energy	-4345.00495820	Eh
One Electron Energy	-7735.06752852	Eh
Two Electron Energy	3390.06257032	Eh
Potential Energy	-2927.50271209	Eh
Kinetic Energy	1460.84150506	Eh
Virial Ratio	2.00398380
Dispersion correction	-0.029051714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.58383	-45.29684	3.28698
y	21.58060	-21.60677	-0.02617
z	11.23838	-11.84068	-0.60230
μ [Debye]			8.49421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66120703	Eh
Final Single Point Energy	-1466.69025875
CPCM Dielectric	-0.03566854	Eh
Nuclear Repulsion	2878.34375117	Eh
Dispersion correction	-0.029051714	Eh

Report data

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