flumorph_Z_CONF11_octanol

Title:	flumorph_Z_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399159
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_Z_CONF11_octanol
F	-6.227866	0.445089	-1.525940
O	3.613995	-3.403561	-0.364185
O	0.396650	-2.233772	3.028454
O	1.280050	2.887296	-2.118316
O	2.756181	3.554480	-0.129163
N	1.527777	-2.165973	1.071689
C	1.607785	-2.032999	-0.370412
C	2.816660	-2.411402	1.695211
C	2.346299	-3.227048	-0.954318
C	3.504500	-3.588039	1.030269
C	0.416213	-2.023495	1.817821
C	-1.114977	-0.463304	0.547968
C	-0.856683	-1.631989	1.152812
C	-0.105428	0.608713	0.425592
C	-2.456646	-0.214195	-0.025305
C	0.073385	1.250192	-0.808820
C	0.684776	0.991481	1.496766
C	1.035726	2.227763	-0.970240
C	-3.165226	-1.236575	-0.657944
C	-3.050360	1.045785	0.064674
C	1.849353	2.595482	0.123122
C	1.659497	1.975159	1.345400
C	-4.436812	-1.024231	-1.164948
C	-4.322857	1.276137	-0.434293
C	-4.995936	0.232171	-1.038796
C	0.470071	2.598029	-3.239195
C	3.618656	3.958932	0.914416
H	2.130880	-1.106430	-0.629563
H	0.613653	-1.989459	-0.809059
H	2.687873	-2.613159	2.755705
H	3.434330	-1.511373	1.597198
H	1.733295	-4.130985	-0.831038
H	2.501507	-3.071501	-2.023238
H	4.515667	-3.695340	1.426022
H	2.954918	-4.512357	1.257179
H	-1.662575	-2.342661	1.304301
H	-0.545566	0.954455	-1.645924
H	0.540347	0.549398	2.473822
H	-2.713446	-2.213530	-0.773394
H	-2.522982	1.860107	0.544801
H	2.254291	2.254161	2.204829
H	-4.977533	-1.821301	-1.658462
H	-4.782740	2.252390	-0.350915
H	0.808659	3.251053	-4.040958
H	-0.586794	2.802004	-3.045403
H	0.576475	1.560226	-3.567377
H	4.237470	3.134074	1.278172
H	3.071159	4.391303	1.756285
H	4.270385	4.723011	0.495678

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	1.341751
O2	C10	1.410859
O2	C9	1.409421
O3	C11	1.228915
O4	C18	1.346386
O4	C26	1.412838
O5	C21	1.343749
O5	C27	1.412976
N6	C8	1.452665
N6	C7	1.450427
N6	C11	1.346324
C7	H28	1.095134
C7	C9	1.520560
C7	H29	1.087477
C8	H30	1.087170
C8	H31	1.095981
C8	C10	1.516491
C9	H33	1.091272
C9	H32	1.099124
C10	H35	1.099042
C10	H34	1.091143
C11	C13	1.488549
C12	C15	1.480126
C12	C13	1.341036
C12	C14	1.477628
C13	H36	1.085111
C14	C17	1.385044
C14	C16	1.402584
C15	C19	1.395557
C15	C20	1.395759
C16	H37	1.082268
C16	C18	1.381232
C17	C22	1.393060
C17	H38	1.082098
C18	C21	1.411611
C19	H39	1.082532
C19	C23	1.385306
C20	C24	1.386102
C20	H40	1.082483
C21	C22	1.383766
C22	H41	1.081776
C23	C25	1.380971
C23	H42	1.082246
C24	H43	1.082365
C24	C25	1.381421
C26	H46	1.093645
C26	H45	1.093675
C26	H44	1.088074
C27	H49	1.088076
C27	H48	1.093362
C27	H47	1.093453

Solvation input


CPCM Dielectric	-0.03941820Eh
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	-1269.08050232	Eh
Nuclear Repulsion	2498.23440593	Eh
Electronic Energy	-3767.31490825	Eh
One Electron Energy	-6697.20383861	Eh
Two Electron Energy	2929.88893037	Eh
Potential Energy	-2532.77250166	Eh
Kinetic Energy	1263.69199934	Eh
Virial Ratio	2.00426410
Dispersion correction	-0.025849161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.42934	-22.80714	0.62220
y	-1.64087	2.05388	0.41301
z	-0.81013	-0.66351	-1.47364
μ [Debye]			4.19923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08050232	Eh
Final Single Point Energy	-1269.10635148
CPCM Dielectric	-0.0394182	Eh
Nuclear Repulsion	2498.23440593	Eh
Dispersion correction	-0.025849161	Eh

Report data

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