bicyclopyrone_CONF1016_octanol

Title:	bicyclopyrone_CONF1016_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377152
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_CONF1016_octanol
F	4.688672	2.306676	-1.001689
F	5.025666	2.664060	1.094287
F	5.470699	0.740429	0.242307
O	-0.833025	1.886875	-0.777485
O	-3.059014	-1.329717	1.829196
O	-0.615844	-1.245721	1.965541
O	0.740747	-2.207576	-0.697397
O	-2.055167	-2.991706	-0.817598
N	2.712736	0.460138	-0.414121
C	-3.210976	1.739363	-0.856223
C	-4.337663	0.132919	0.449199
C	-4.211107	1.646238	0.292935
C	-3.735936	0.686200	-1.861063
C	-4.502984	-0.344826	-1.010275
C	-1.838899	1.326078	-0.380018
C	-3.053235	-0.403977	1.005688
C	-1.808662	0.199560	0.559896
C	-0.629213	-0.283608	1.098222
C	0.716498	0.291153	0.854161
C	1.499016	-0.033352	-0.260270
C	1.244345	1.132551	1.815041
C	0.999885	-0.971579	-1.319157
C	2.519328	1.652956	1.640816
C	3.203347	1.283134	0.502651
C	4.601898	1.756710	0.211898
C	0.274227	-3.211458	-1.571990
C	-1.195358	-3.078437	-1.927299
C	-2.095197	-4.145211	-0.012518
H	-3.140541	2.733172	-1.298535
H	-5.160926	-0.186394	1.088541
H	-3.882249	2.154222	1.201933
H	-5.170945	2.076386	0.000296
H	-4.401959	1.174664	-2.572569
H	-2.932167	0.234372	-2.444730
H	-4.149989	-1.364672	-1.159104
H	-5.565324	-0.338840	-1.255614
H	0.666662	1.399945	2.690458
H	0.104263	-0.550957	-1.793948
H	1.764986	-1.067056	-2.098191
H	2.941540	2.316300	2.381724
H	0.465314	-4.163737	-1.071550
H	0.850571	-3.227311	-2.506823
H	-1.371448	-2.176085	-2.518078
H	-1.456540	-3.933496	-2.568241
H	-2.954681	-4.057703	0.651964
H	-2.220318	-5.057943	-0.607798
H	-1.201270	-4.265998	0.608220
H	-1.586209	-1.520733	2.114578

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	1.335210
F2	C25	1.334719
F3	C25	1.337373
O4	C15	1.218300
O5	C16	1.239029
O6	C18	1.295408
O6	H48	1.019535
O7	C22	1.407632
O7	C26	1.410792
O8	C28	1.407242
O8	C27	1.406496
N9	C24	1.326082
N9	C20	1.319211
C10	C15	1.510024
C10	H29	1.090072
C10	C13	1.547397
C10	C12	1.526269
C11	H30	1.090175
C11	C12	1.526620
C11	C16	1.499231
C11	C14	1.544550
C12	H31	1.092004
C12	H32	1.091766
C13	H33	1.090149
C13	H34	1.091265
C13	C14	1.541174
C14	H36	1.090318
C14	H35	1.089423
C15	C17	1.467445
C16	C17	1.453255
C17	C18	1.383599
C18	C19	1.483528
C19	C21	1.381978
C19	C20	1.399855
C20	C22	1.500214
C21	C23	1.388077
C21	H37	1.082392
C22	H39	1.096079
C22	H38	1.097492
C23	C24	1.378430
C23	H40	1.080386
C24	C25	1.504911
C26	H42	1.098333
C26	C27	1.517768
C26	H41	1.092607
C27	H43	1.092825
C27	H44	1.100068
C28	H47	1.094993
C28	H46	1.096856
C28	H45	1.089911

Solvation input


CPCM Dielectric	-0.03710240Eh
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	-1466.65941523	Eh
Nuclear Repulsion	2888.29495906	Eh
Electronic Energy	-4354.95437429	Eh
One Electron Energy	-7756.23962505	Eh
Two Electron Energy	3401.28525076	Eh
Potential Energy	-2927.50086673	Eh
Kinetic Energy	1460.84145150	Eh
Virial Ratio	2.00398261
Dispersion correction	-0.029012368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.47842	47.56237	-2.91604
y	-23.70111	23.11214	-0.58897
z	-10.92382	10.77969	-0.14414
μ [Debye]			7.57054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65941523	Eh
Final Single Point Energy	-1466.6884276
CPCM Dielectric	-0.0371024	Eh
Nuclear Repulsion	2888.29495906	Eh
Dispersion correction	-0.029012368	Eh

Report data

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