flumorph_E_CONF12_octanol

Title:	flumorph_E_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399180
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_CONF12_octanol
F	2.547900	4.880985	0.662859
O	4.754709	-2.548786	1.411861
O	2.398912	-0.235454	-1.929304
O	-4.576585	-1.648124	-1.363854
O	-5.656441	-0.252117	0.503708
N	2.806419	-1.966960	-0.532821
C	2.465584	-2.761968	0.632648
C	4.206936	-2.077052	-0.900086
C	3.400403	-2.412302	1.780013
C	5.078220	-1.742746	0.298222
C	2.007091	-1.026512	-1.078556
C	-0.097423	0.051109	-0.271330
C	0.580743	-1.041296	-0.652761
C	-1.554837	0.003781	-0.049712
C	0.590413	1.335387	-0.014206
C	-2.365363	-0.817638	-0.846805
C	-2.151198	0.754227	0.951841
C	-3.728382	-0.893062	-0.640357
C	1.697959	1.388795	0.828854
C	0.142007	2.516575	-0.604486
C	-4.323340	-0.127888	0.386029
C	-3.523779	0.684126	1.171809
C	2.365408	2.580244	1.062292
C	0.801199	3.716358	-0.389431
C	1.905253	3.724397	0.442330
C	-4.049963	-2.420776	-2.422721
C	-6.315046	0.516142	1.490554
H	2.552861	-3.824379	0.384372
H	1.438830	-2.576257	0.942947
H	4.432535	-1.406515	-1.725942
H	4.405413	-3.100482	-1.234069
H	3.191450	-1.386767	2.117448
H	3.221790	-3.083980	2.621462
H	6.127363	-1.925442	0.059720
H	4.968908	-0.676823	0.544531
H	0.061506	-1.991064	-0.727630
H	-1.908584	-1.377050	-1.652475
H	-1.554705	1.393581	1.589281
H	2.042021	0.489745	1.324905
H	-0.722374	2.502417	-1.256703
H	-3.952740	1.277382	1.968113
H	3.223216	2.617113	1.721288
H	0.459663	4.628392	-0.862470
H	-4.892293	-2.945757	-2.868725
H	-3.324565	-3.160698	-2.072374
H	-3.580141	-1.799733	-3.190607
H	-6.180965	1.589653	1.331052
H	-5.980648	0.261992	2.500054
H	-7.374160	0.282078	1.406305

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	1.341389
O2	C9	1.410074
O2	C10	1.412286
O3	C11	1.225997
O4	C26	1.412629
O4	C18	1.346482
O5	C21	1.344038
O5	C27	1.413452
N6	C8	1.452051
N6	C7	1.451387
N6	C11	1.349516
C7	H28	1.094521
C7	H29	1.088576
C7	C9	1.520723
C8	H30	1.087452
C8	H31	1.094690
C8	C10	1.518828
C9	H32	1.099657
C9	H33	1.091371
C10	H34	1.091312
C10	H35	1.099459
C11	C13	1.488620
C12	C13	1.341174
C12	C14	1.474927
C12	C15	1.479392
C13	H36	1.085022
C14	C16	1.402512
C14	C17	1.386335
C15	C19	1.392932
C15	C20	1.394526
C16	C18	1.380627
C16	H37	1.081986
C17	C22	1.391862
C17	H38	1.082085
C18	C21	1.411713
C19	C23	1.385472
C19	H39	1.082929
C20	H40	1.082932
C20	C24	1.385735
C21	C22	1.384238
C22	H41	1.081693
C23	H42	1.082344
C23	C25	1.380283
C24	C25	1.382326
C24	H43	1.082691
C26	H46	1.093653
C26	H44	1.088138
C26	H45	1.093814
C27	H47	1.093547
C27	H48	1.093391
C27	H49	1.087937

Solvation input


CPCM Dielectric	-0.04371573Eh
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	-1269.08025662	Eh
Nuclear Repulsion	2444.12458249	Eh
Electronic Energy	-3713.20483911	Eh
One Electron Energy	-6589.73502931	Eh
Two Electron Energy	2876.53019020	Eh
Potential Energy	-2532.78348712	Eh
Kinetic Energy	1263.70323050	Eh
Virial Ratio	2.00425498
Dispersion correction	-0.024444104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.56291	4.46713	-1.09578
y	-17.90047	16.51562	-1.38485
z	2.09521	-0.88406	1.21115
μ [Debye]			5.44289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08025662	Eh
Final Single Point Energy	-1269.10470072
CPCM Dielectric	-0.04371573	Eh
Nuclear Repulsion	2444.12458249	Eh
Dispersion correction	-0.024444104	Eh

Report data

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