valifenalate_CONF223_octanol

Title:	valifenalate_CONF223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398575
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_CONF223_octanol
Cl	-6.140816	-1.611232	-1.020561
O	1.154747	-1.348210	-0.893257
O	4.999593	0.670479	-1.968318
O	-2.625440	-0.658635	4.019479
O	4.352424	1.965602	-0.237461
O	-1.331383	0.918067	3.122447
N	0.231461	-0.266342	0.860321
N	2.872238	0.680101	-1.390836
C	1.717369	0.972886	-0.584634
C	0.729157	1.944293	-1.270336
C	-0.583855	-1.374517	1.297499
C	1.018590	-0.334338	-0.224500
C	0.113775	1.363003	-2.537061
C	1.405694	3.278250	-1.557779
C	-0.730342	-1.385704	2.827572
C	-1.949320	-1.412924	0.641124
C	4.096628	1.172610	-1.124162
C	-2.586828	-0.263460	0.188499
C	-2.624068	-2.626989	0.553976
C	-1.579185	-0.248252	3.328458
C	-3.874720	-0.318746	-0.326693
C	-3.908925	-2.700765	0.041190
C	6.365184	1.125256	-1.873789
C	-4.527955	-1.537681	-0.390353
C	6.528922	2.448463	-2.594848
C	7.216840	0.029181	-2.478253
C	-3.509624	0.337618	4.538045
H	2.061691	1.448292	0.336313
H	-0.075769	2.126347	-0.550512
H	-0.054330	-2.292650	1.037202
H	0.167599	0.607899	1.362147
H	-0.560071	2.088965	-2.994616
H	-0.470878	0.460812	-2.349963
H	0.875955	1.119840	-3.280770
H	1.833582	3.720145	-0.656642
H	0.682436	3.989501	-1.960046
H	2.203620	3.176892	-2.295914
H	2.779861	-0.016645	-2.115031
H	-1.155452	-2.342113	3.127956
H	0.259566	-1.308572	3.285755
H	-2.089200	0.697212	0.228045
H	-2.141767	-3.536760	0.892604
H	-4.357970	0.585628	-0.671317
H	-4.416426	-3.654154	-0.020368
H	6.629907	1.242986	-0.820382
H	5.911365	3.233044	-2.157219
H	6.272611	2.356220	-3.651933
H	7.567226	2.776549	-2.530477
H	6.988886	-0.123729	-3.534704
H	8.269959	0.300190	-2.400751
H	7.080915	-0.918031	-1.954646
H	-2.997015	1.006511	5.229637
H	-3.963207	0.920488	3.736227
H	-4.286164	-0.203175	5.071945

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	1.733174
O2	C12	1.222175
O3	C17	1.334197
O3	C23	1.442427
O4	C20	1.319308
O4	C27	1.429410
O5	C17	1.216761
O6	C20	1.210019
N7	C12	1.342025
N7	C11	1.443578
N7	H31	1.010052
N8	C17	1.346407
N8	C9	1.438543
N8	H38	1.009181
C9	C12	1.525393
C9	H28	1.092113
C9	C10	1.546086
C10	C14	1.523078
C10	H29	1.095078
C10	C13	1.523544
C11	C16	1.515519
C11	C15	1.537110
C11	H30	1.091384
C13	H33	1.091226
C13	H32	1.091076
C13	H34	1.092314
C14	H35	1.091058
C14	H36	1.091237
C14	H37	1.091697
C15	H39	1.088883
C15	C20	1.505064
C15	H40	1.093526
C16	C18	1.390163
C16	C19	1.391702
C18	H41	1.082630
C18	C21	1.388217
C19	C22	1.385370
C19	H42	1.083959
C21	C24	1.384403
C21	H43	1.081753
C22	H44	1.081803
C22	C24	1.386431
C23	C26	1.513960
C23	C25	1.515788
C23	H45	1.092522
C25	H47	1.091619
C25	H48	1.090807
C25	H46	1.090167
C26	H51	1.090803
C26	H49	1.091528
C26	H50	1.090189
C27	H52	1.090177
C27	H53	1.090132
C27	H54	1.086518

Solvation input


CPCM Dielectric	-0.04289846Eh
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	-1686.36741134	Eh
Nuclear Repulsion	2701.59084683	Eh
Electronic Energy	-4387.95825817	Eh
One Electron Energy	-7678.95967716	Eh
Two Electron Energy	3291.00141899	Eh
Potential Energy	-3366.67860002	Eh
Kinetic Energy	1680.31118868	Eh
Virial Ratio	2.00360423
Dispersion correction	-0.029113570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.10974	-39.73245	-0.62271
y	18.77194	-19.01194	-0.24000
z	-7.17954	8.44238	1.26284
μ [Debye]			3.63054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36741134	Eh
Final Single Point Energy	-1686.39652491
CPCM Dielectric	-0.04289846	Eh
Nuclear Repulsion	2701.59084683	Eh
Dispersion correction	-0.029113570	Eh

Report data

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