valifenalate_CONF547_octanol

Title:	valifenalate_CONF547_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398560
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF547_octanol
Cl	-5.406788	1.977158	0.144109
O	-0.002065	-2.672419	-2.070516
O	2.740146	1.853036	-0.625495
O	0.720075	-0.219175	2.384303
O	1.324251	1.318943	-2.300819
O	-1.013402	-0.563288	3.744440
N	0.375190	-1.516732	-0.162067
N	2.537999	-0.264430	-1.220660
C	2.008651	-1.382261	-1.961481
C	3.035496	-2.525299	-2.062582
C	-0.818966	-1.919637	0.536666
C	0.686260	-1.912482	-1.403141
C	3.386395	-3.140314	-0.711390
C	4.284728	-2.063013	-2.802191
C	-0.523522	-2.177777	2.026461
C	-1.961094	-0.930478	0.386890
C	2.134271	1.003304	-1.451941
C	-3.225848	-1.280904	0.855288
C	-1.785286	0.331998	-0.164138
C	-0.323206	-0.915860	2.823022
C	-4.288679	-0.397108	0.783203
C	-2.840647	1.231171	-0.244455
C	2.455645	3.263753	-0.747117
C	-4.084341	0.860122	0.234145
C	3.602601	3.974056	-0.061522
C	1.116834	3.602097	-0.122473
C	1.012479	1.026938	3.017655
H	1.788628	-1.051300	-2.979158
H	2.555955	-3.298366	-2.668360
H	-1.135199	-2.876608	0.117106
H	0.991509	-0.862408	0.295458
H	4.086096	-3.965751	-0.848176
H	2.512672	-3.543763	-0.196928
H	3.870651	-2.429392	-0.037259
H	4.036488	-1.620183	-3.768393
H	4.949459	-2.907416	-2.989099
H	4.851106	-1.323777	-2.232681
H	3.256948	-0.421920	-0.529897
H	-1.358898	-2.721082	2.464136
H	0.361329	-2.813915	2.112838
H	-3.394104	-2.262811	1.281723
H	-0.822632	0.633512	-0.554825
H	-5.263893	-0.688282	1.149792
H	-2.684828	2.209219	-0.679527
H	2.447440	3.531713	-1.806555
H	4.559390	3.726886	-0.522228
H	3.654007	3.722732	0.999148
H	3.466139	5.052494	-0.141262
H	1.091148	3.326573	0.933008
H	0.946546	4.677111	-0.189695
H	0.286997	3.110819	-0.628053
H	1.877659	1.426222	2.496152
H	0.179301	1.723712	2.928774
H	1.260035	0.887695	4.069995

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.733419
O2	C12	1.223391
O3	C23	1.444249
O3	C17	1.331218
O4	C27	1.428087
O4	C20	1.329015
O5	C17	1.215053
O6	C20	1.204030
N7	C11	1.441030
N7	H31	1.008622
N7	C12	1.339271
N8	C17	1.350421
N8	C9	1.441725
N8	H38	1.009378
C9	C10	1.539860
C9	H28	1.092525
C9	C12	1.530227
C10	C13	1.525481
C10	C14	1.523585
C10	H29	1.092959
C11	C15	1.540588
C11	C16	1.518330
C11	H30	1.091708
C13	H34	1.092871
C13	H32	1.090705
C13	H33	1.091253
C14	H37	1.091602
C14	H36	1.090788
C14	H35	1.091452
C15	C20	1.505679
C15	H40	1.093203
C15	H39	1.088390
C16	C18	1.393484
C16	C19	1.388663
C18	H41	1.083650
C18	C21	1.384161
C19	H42	1.081781
C19	C22	1.388794
C21	H43	1.081763
C21	C24	1.387028
C22	H44	1.081732
C22	C24	1.383297
C23	H45	1.092831
C23	C25	1.513301
C23	C26	1.515609
C25	H48	1.089958
C25	H47	1.091250
C25	H46	1.090316
C26	H49	1.091152
C26	H50	1.090492
C26	H51	1.088850
C27	H53	1.089761
C27	H52	1.086246
C27	H54	1.089996

Solvation input


CPCM Dielectric	-0.05013208Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.36563733	Eh
Nuclear Repulsion	2857.62560601	Eh
Electronic Energy	-4543.99124335	Eh
One Electron Energy	-7989.83182070	Eh
Two Electron Energy	3445.84057735	Eh
Potential Energy	-3366.68946082	Eh
Kinetic Energy	1680.32382349	Eh
Virial Ratio	2.00359562
Dispersion correction	-0.032749010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.65254	-40.33354	3.31900
y	-1.60031	1.87354	0.27323
z	-1.32969	3.02809	1.69840
μ [Debye]			9.50204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36563733	Eh
Final Single Point Energy	-1686.39838634
CPCM Dielectric	-0.05013208	Eh
Nuclear Repulsion	2857.62560601	Eh
Dispersion correction	-0.032749010	Eh

Report data

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