bicyclopyrone_CONF1010_octanol

Title:	bicyclopyrone_CONF1010_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377153
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_CONF1010_octanol
F	4.431516	3.210656	-0.171279
F	5.386758	1.833371	1.176791
F	5.105710	1.296660	-0.886485
O	-0.932166	2.194297	-0.331601
O	-3.010680	-1.409075	1.839379
O	-0.590140	-1.173213	2.092503
O	-0.199574	-1.478915	-1.106932
O	-1.627649	-3.823296	-1.615938
N	2.580576	0.675118	-0.474476
C	-3.204805	1.677338	-0.837501
C	-4.250513	-0.141425	0.243297
C	-4.357801	1.375370	0.115235
C	-3.374690	0.596447	-1.928429
C	-4.031141	-0.603257	-1.218557
C	-1.882958	1.454520	-0.145489
C	-3.016583	-0.476060	1.020754
C	-1.819709	0.287064	0.736538
C	-0.626444	-0.186703	1.252097
C	0.715719	0.363132	0.957457
C	1.367762	0.188774	-0.266742
C	1.381893	1.026527	1.975939
C	0.738416	-0.501047	-1.450459
C	2.646811	1.538441	1.745418
C	3.191901	1.336046	0.491460
C	4.539330	1.913012	0.145715
C	0.351342	-2.751413	-0.838922
C	-0.764504	-3.708466	-0.511937
C	-2.746933	-4.627788	-1.346346
H	-3.224631	2.687912	-1.245409
H	-5.113339	-0.615359	0.710571
H	-4.285980	1.897994	1.071387
H	-5.310393	1.649891	-0.342036
H	-4.025504	0.986764	-2.711385
H	-2.429737	0.335441	-2.406265
H	-3.423502	-1.507235	-1.283141
H	-4.998222	-0.841056	-1.661628
H	0.911483	1.165688	2.940884
H	0.219692	0.254042	-2.050083
H	1.540272	-0.902426	-2.081564
H	3.171199	2.072509	2.525232
H	1.043431	-2.724446	0.012456
H	0.921277	-3.110577	-1.706109
H	-0.316380	-4.678120	-0.251574
H	-1.310535	-3.362906	0.376867
H	-3.369579	-4.649228	-2.240716
H	-2.467072	-5.659419	-1.099533
H	-3.349308	-4.236485	-0.517482
H	-1.555649	-1.479650	2.225529

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	1.340145
F2	C25	1.337010
F3	C25	1.328952
O4	C15	1.218980
O5	C16	1.241249
O6	C18	1.296458
O6	H48	1.021669
O7	C22	1.397878
O7	C26	1.412299
O8	C28	1.404523
O8	C27	1.406067
N9	C24	1.320446
N9	C20	1.323103
C10	H29	1.089973
C10	C13	1.545092
C10	C15	1.508578
C10	C12	1.525874
C11	C16	1.496330
C11	C12	1.525968
C11	H30	1.089691
C11	C14	1.548687
C12	H32	1.091737
C12	H31	1.092026
C13	H33	1.090379
C13	H34	1.090590
C13	C14	1.540823
C14	H36	1.090003
C14	H35	1.091134
C15	C17	1.464556
C16	C17	1.447634
C17	C18	1.383524
C18	C19	1.480045
C19	C21	1.386069
C19	C20	1.397936
C20	C22	1.507685
C21	C23	1.383912
C21	H37	1.082483
C22	H38	1.094889
C22	H39	1.096527
C23	H40	1.080889
C23	C24	1.382207
C24	C25	1.505986
C26	C27	1.505982
C26	H42	1.098107
C26	H41	1.097524
C27	H43	1.099469
C27	H44	1.098879
C28	H46	1.097042
C28	H45	1.089975
C28	H47	1.096809

Solvation input


CPCM Dielectric	-0.03557641Eh
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	-1466.66046331	Eh
Nuclear Repulsion	2883.58685587	Eh
Electronic Energy	-4350.24731918	Eh
One Electron Energy	-7746.06958849	Eh
Two Electron Energy	3395.82226931	Eh
Potential Energy	-2927.53080698	Eh
Kinetic Energy	1460.87034367	Eh
Virial Ratio	2.00396347
Dispersion correction	-0.028906807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.90352	46.67217	-2.23135
y	-27.31151	26.22961	-1.08190
z	-9.29315	10.15800	0.86486
μ [Debye]			6.67551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66046331	Eh
Final Single Point Energy	-1466.68937012
CPCM Dielectric	-0.03557641	Eh
Nuclear Repulsion	2883.58685587	Eh
Dispersion correction	-0.028906807	Eh

Report data

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