valifenalate_CONF506_octanol

Title:	valifenalate_CONF506_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398563
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_CONF506_octanol
Cl	-4.601024	3.305732	0.002324
O	1.210294	-2.601346	-0.762331
O	1.572469	2.479103	-1.706523
O	-0.491626	-4.191337	1.561744
O	0.953992	0.427923	-2.427876
O	0.990949	-3.187361	2.893783
N	0.547229	-0.856823	0.514075
N	2.455598	0.687760	-0.758148
C	2.702734	-0.726989	-0.603650
C	3.773455	-0.946724	0.482297
C	-0.808276	-1.310859	0.761524
C	1.408304	-1.486468	-0.300727
C	5.097363	-0.311714	0.062854
C	3.992411	-2.425765	0.777522
C	-0.943128	-1.967591	2.145224
C	-1.771852	-0.158446	0.597230
C	1.604275	1.148678	-1.696030
C	-2.715937	-0.179875	-0.422594
C	-1.724024	0.951097	1.437340
C	-0.036958	-3.162705	2.261513
C	-3.596054	0.876352	-0.608340
C	-2.590905	2.017807	1.262744
C	0.607105	3.141827	-2.550966
C	-3.522645	1.969827	0.237425
C	1.167099	4.519037	-2.831227
C	-0.738665	3.184150	-1.854100
C	0.321572	-5.361915	1.497418
H	3.080477	-1.150470	-1.540741
H	3.423956	-0.459577	1.400184
H	-1.044907	-2.054871	0.000269
H	0.796082	0.064688	0.843745
H	5.028825	0.761685	-0.117750
H	5.479225	-0.776687	-0.848726
H	5.845359	-0.453016	0.844134
H	3.125326	-2.902162	1.231783
H	4.819453	-2.540836	1.479172
H	4.249687	-2.980136	-0.127218
H	2.969313	1.348466	-0.195150
H	-0.685794	-1.255784	2.929716
H	-1.981305	-2.273502	2.288879
H	-2.769332	-1.031074	-1.090222
H	-1.002912	0.999964	2.245484
H	-4.322131	0.844286	-1.409655
H	-2.537225	2.874830	1.920554
H	0.519907	2.593218	-3.491422
H	2.134860	4.461656	-3.331125
H	1.284119	5.102805	-1.916386
H	0.488206	5.062094	-3.488859
H	-0.676664	3.724175	-0.907593
H	-1.466314	3.696949	-2.484413
H	-1.125741	2.183650	-1.658818
H	0.460207	-5.808980	2.481881
H	-0.212703	-6.061256	0.860199
H	1.295222	-5.149449	1.055651

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	1.732864
O2	C12	1.222800
O3	C17	1.330846
O3	C23	1.443681
O4	C27	1.426773
O4	C20	1.324569
O5	C17	1.215711
O6	C20	1.207048
N7	C12	1.342313
N7	H31	1.009848
N7	C11	1.450784
N8	C17	1.347894
N8	H38	1.008664
N8	C9	1.444459
C9	C10	1.540782
C9	H28	1.095521
C9	C12	1.531052
C10	H29	1.096348
C10	C14	1.524028
C10	C13	1.527057
C11	H30	1.090439
C11	C16	1.511134
C11	C15	1.537566
C13	H34	1.090808
C13	H32	1.090642
C13	H33	1.092244
C14	H36	1.090666
C14	H35	1.088643
C14	H37	1.091821
C15	H39	1.090100
C15	H40	1.091801
C15	C20	1.504315
C16	C18	1.389891
C16	C19	1.392537
C18	H41	1.083106
C18	C21	1.387344
C19	H42	1.084199
C19	C22	1.385582
C21	H43	1.081814
C21	C24	1.384339
C22	H44	1.081704
C22	C24	1.386261
C23	C25	1.512894
C23	H45	1.092260
C23	C26	1.516084
C25	H47	1.091519
C25	H46	1.090758
C25	H48	1.090086
C26	H49	1.091488
C26	H50	1.090748
C26	H51	1.090396
C27	H52	1.090071
C27	H53	1.086543
C27	H54	1.090089

Solvation input


CPCM Dielectric	-0.05187684Eh
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	-1686.36567200	Eh
Nuclear Repulsion	2843.29441563	Eh
Electronic Energy	-4529.66008763	Eh
One Electron Energy	-7962.67984280	Eh
Two Electron Energy	3433.01975518	Eh
Potential Energy	-3366.67236548	Eh
Kinetic Energy	1680.30669348	Eh
Virial Ratio	2.00360588
Dispersion correction	-0.032674444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.69908	-31.34084	0.35824
y	-5.51098	7.23246	1.72148
z	-2.51397	3.68902	1.17505
μ [Debye]			5.37551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.365672	Eh
Final Single Point Energy	-1686.39834644
CPCM Dielectric	-0.05187684	Eh
Nuclear Repulsion	2843.29441563	Eh
Dispersion correction	-0.032674444	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License