flumorph_E_CONF5_octanol

Title:	flumorph_E_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399174
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_CONF5_octanol
F	2.798731	4.129405	2.025976
O	4.642231	-0.880954	-2.403799
O	2.213605	-2.654844	1.310867
O	-4.343936	-1.436909	-1.838331
O	-5.711792	0.080708	-0.287439
N	2.795106	-1.174956	-0.296753
C	2.494972	-0.309656	-1.421355
C	4.220355	-1.327715	-0.061327
C	3.257089	-0.786591	-2.647632
C	4.916726	-1.762935	-1.336622
C	1.893395	-1.820026	0.468132
C	-0.163198	-0.358928	0.510303
C	0.446280	-1.530565	0.276203
C	-1.620412	-0.210691	0.321192
C	0.593331	0.834353	0.951395
C	-2.275948	-0.912301	-0.700829
C	-2.370646	0.611103	1.148247
C	-3.640892	-0.805660	-0.879302
C	1.493980	0.771778	2.013524
C	0.433896	2.048433	0.282143
C	-4.394561	0.028964	-0.027117
C	-3.748258	0.724160	0.980528
C	2.241551	1.879638	2.384358
C	1.176152	3.163390	0.635075
C	2.073427	3.054881	1.680306
C	-3.651744	-2.300782	-2.715417
C	-6.521733	0.923093	0.506873
H	2.778630	0.720172	-1.181548
H	1.430953	-0.320753	-1.644690
H	4.394690	-2.059977	0.723255
H	4.625940	-0.368591	0.279517
H	2.853644	-1.756022	-2.972598
H	3.116505	-0.075708	-3.463459
H	5.997179	-1.765065	-1.184920
H	4.610038	-2.787050	-1.591046
H	-0.149103	-2.407254	0.042719
H	-1.688834	-1.526015	-1.371104
H	-1.897524	1.163481	1.949696
H	1.608379	-0.146520	2.575421
H	-0.265660	2.123207	-0.540794
H	-4.303037	1.366290	1.651706
H	2.935922	1.827798	3.213033
H	1.060252	4.099516	0.104451
H	-2.899865	-1.770808	-3.307140
H	-4.396345	-2.714554	-3.392191
H	-3.168058	-3.124941	-2.183300
H	-6.521779	0.621792	1.557911
H	-7.534356	0.830149	0.119830
H	-6.216757	1.970876	0.436780

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	1.341699
O2	C10	1.411419
O2	C9	1.409602
O3	C11	1.228681
O4	C18	1.346285
O4	C26	1.412334
O5	C21	1.343705
O5	C27	1.412993
N6	C8	1.452617
N6	C11	1.346940
N6	C7	1.450363
C7	H29	1.087262
C7	H28	1.094767
C7	C9	1.520541
C8	H31	1.095716
C8	H30	1.087276
C8	C10	1.516815
C9	H32	1.099167
C9	H33	1.091188
C10	H34	1.091053
C10	H35	1.098909
C11	C13	1.488209
C12	C15	1.480141
C12	C13	1.341268
C12	C14	1.476892
C13	H36	1.085163
C14	C16	1.402323
C14	C17	1.386440
C15	C19	1.393988
C15	C20	1.395460
C16	C18	1.380687
C16	H37	1.081950
C17	C22	1.392382
C17	H38	1.082260
C18	C21	1.410969
C19	C23	1.386987
C19	H39	1.082629
C20	H40	1.082680
C20	C24	1.385148
C21	C22	1.384324
C22	H41	1.081938
C23	C25	1.380272
C23	H42	1.082377
C24	C25	1.381805
C24	H43	1.082278
C26	H46	1.093773
C26	H45	1.087962
C26	H44	1.093769
C27	H47	1.093372
C27	H49	1.093514
C27	H48	1.088047

Solvation input


CPCM Dielectric	-0.03975897Eh
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	-1269.08013229	Eh
Nuclear Repulsion	2470.34018361	Eh
Electronic Energy	-3739.42031590	Eh
One Electron Energy	-6641.41387825	Eh
Two Electron Energy	2901.99356235	Eh
Potential Energy	-2532.77776015	Eh
Kinetic Energy	1263.69762787	Eh
Virial Ratio	2.00425933
Dispersion correction	-0.025602603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.01275	5.00858	-1.00417
y	-9.65781	10.56841	0.91060
z	-11.53027	10.25439	-1.27588
μ [Debye]			4.73172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08013229	Eh
Final Single Point Energy	-1269.10573489
CPCM Dielectric	-0.03975897	Eh
Nuclear Repulsion	2470.34018361	Eh
Dispersion correction	-0.025602603	Eh

Report data

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