flumorph_E_CONF18_octanol

Title:	flumorph_E_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399178
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_E_CONF18_octanol
F	2.278275	4.757004	-2.382610
O	4.501391	-3.746718	0.706196
O	2.517556	0.609456	1.619246
O	-4.363619	-1.300900	1.781446
O	-5.597803	-0.532238	-0.334030
N	3.001608	-1.370806	0.644058
C	2.662895	-2.480306	-0.227478
C	4.406748	-1.338454	1.005375
C	3.125084	-3.782935	0.397984
C	4.809724	-2.683444	1.582073
C	2.153160	-0.387821	1.005620
C	-0.049975	0.294573	0.042300
C	0.713869	-0.600981	0.684143
C	-1.509646	0.112781	-0.075267
C	0.551126	1.478140	-0.613611
C	-2.234240	-0.508881	0.952957
C	-2.191941	0.532146	-1.207098
C	-3.594540	-0.719246	0.842298
C	1.614728	1.331651	-1.501698
C	0.066443	2.760167	-0.356549
C	-4.275357	-0.296430	-0.319797
C	-3.562911	0.324607	-1.330923
C	2.203807	2.432752	-2.102895
C	0.647233	3.873335	-0.942671
C	1.710528	3.686853	-1.805946
C	-3.744375	-1.753517	2.967416
C	-6.341939	-0.113064	-1.460194
H	3.151354	-2.339375	-1.198293
H	1.590977	-2.518757	-0.411575
H	4.587734	-0.556206	1.738912
H	5.009218	-1.110949	0.119031
H	2.530159	-3.988668	1.299100
H	2.968475	-4.606020	-0.301236
H	5.887653	-2.704102	1.751051
H	4.315586	-2.827308	2.553113
H	0.267233	-1.513542	1.065417
H	-1.713846	-0.803524	1.854723
H	-1.664233	1.012190	-2.020658
H	1.983155	0.342741	-1.745194
H	-0.766006	2.897464	0.322166
H	-4.059372	0.657522	-2.232432
H	3.027909	2.314131	-2.794503
H	0.278418	4.868379	-0.729130
H	-3.288669	-0.935263	3.531602
H	-2.984687	-2.514840	2.768808
H	-4.530173	-2.197548	3.575061
H	-6.013926	-0.610267	-2.377126
H	-6.291174	0.969528	-1.604862
H	-7.376016	-0.389809	-1.266166

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	1.341678
O2	C10	1.411659
O2	C9	1.410860
O3	C11	1.226329
O4	C26	1.412392
O4	C18	1.346032
O5	C21	1.343381
O5	C27	1.413397
N6	C7	1.450962
N6	C8	1.451212
N6	C11	1.347906
C7	H29	1.088291
C7	H28	1.095872
C7	C9	1.517123
C8	H31	1.095598
C8	C10	1.517883
C8	H30	1.087541
C9	H33	1.091285
C9	H32	1.099214
C10	H34	1.091289
C10	H35	1.098994
C11	C13	1.490082
C12	C15	1.480666
C12	C14	1.475639
C12	C13	1.340685
C13	H36	1.085183
C14	C17	1.386519
C14	C16	1.403120
C15	C19	1.393344
C15	C20	1.394486
C16	C18	1.380911
C16	H37	1.082038
C17	H38	1.082034
C17	C22	1.392108
C18	C21	1.411648
C19	C23	1.385956
C19	H39	1.083038
C20	H40	1.082809
C20	C24	1.385640
C21	C22	1.384067
C22	H41	1.081677
C23	H42	1.082375
C23	C25	1.379954
C24	C25	1.382250
C24	H43	1.082468
C26	H44	1.093395
C26	H46	1.088060
C26	H45	1.093702
C27	H48	1.093394
C27	H49	1.087911
C27	H47	1.093420

Solvation input


CPCM Dielectric	-0.04399230Eh
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	-1269.08059161	Eh
Nuclear Repulsion	2423.95942591	Eh
Electronic Energy	-3693.04001752	Eh
One Electron Energy	-6549.45663851	Eh
Two Electron Energy	2856.41662098	Eh
Potential Energy	-2532.78059546	Eh
Kinetic Energy	1263.70000384	Eh
Virial Ratio	2.00425780
Dispersion correction	-0.023660092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.09183	4.03237	-1.05946
y	-20.06897	18.32087	-1.74810
z	6.00614	-6.74381	-0.73768
μ [Debye]			5.52364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08059161	Eh
Final Single Point Energy	-1269.10425171
CPCM Dielectric	-0.0439923	Eh
Nuclear Repulsion	2423.95942591	Eh
Dispersion correction	-0.023660092	Eh

Report data

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