valifenalate_CONF157_octanol

Title:	valifenalate_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398583
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_CONF157_octanol
Cl	-5.642090	1.084644	-0.257795
O	-0.074652	-2.179030	-2.148061
O	2.893606	1.983192	-0.482576
O	-0.846184	-0.058704	3.442806
O	1.118449	1.510821	-1.799895
O	1.023152	0.212789	2.259999
N	0.656254	-1.434942	-0.152085
N	2.684596	-0.051685	-1.319240
C	2.069134	-1.095608	-2.105495
C	3.086780	-2.233489	-2.335011
C	-0.479415	-1.905460	0.604206
C	0.775105	-1.613556	-1.474343
C	2.642645	-3.191076	-3.433502
C	3.437593	-3.002120	-1.064561
C	-0.150893	-1.873030	2.106153
C	-1.757791	-1.137727	0.329914
C	2.149170	1.184877	-1.243386
C	-2.978500	-1.759276	0.575652
C	-1.757992	0.182342	-0.101878
C	0.084359	-0.470043	2.602530
C	-4.175817	-1.085228	0.402217
C	-2.948802	0.872120	-0.285119
C	2.460182	3.344359	-0.269350
C	-4.149425	0.231855	-0.029336
C	3.703954	4.126482	0.095110
C	1.407399	3.401426	0.820609
C	-0.734686	1.272356	3.953354
H	1.791207	-0.696827	-3.085641
H	3.993544	-1.731659	-2.690350
H	-0.657273	-2.954689	0.351947
H	1.383654	-0.935211	0.336196
H	3.446417	-3.892813	-3.656800
H	2.401793	-2.663518	-4.356799
H	1.771673	-3.777678	-3.144742
H	4.251289	-3.699410	-1.268474
H	2.593446	-3.590722	-0.700154
H	3.771556	-2.358578	-0.248344
H	3.590368	-0.214200	-0.904308
H	-0.967380	-2.345223	2.649827
H	0.753357	-2.459302	2.288034
H	-3.000597	-2.791615	0.905448
H	-0.827976	0.691746	-0.316693
H	-5.115528	-1.585242	0.595414
H	-2.932417	1.898250	-0.627672
H	2.049017	3.735594	-1.202792
H	4.459890	4.067019	-0.688804
H	4.143332	3.770259	1.028331
H	3.448485	5.177812	0.227017
H	1.795100	3.011427	1.762189
H	1.112836	4.438371	0.985384
H	0.507523	2.847454	0.555056
H	-0.790759	2.010216	3.152502
H	-1.580050	1.405423	4.622757
H	0.191525	1.409880	4.511316

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	1.734212
O2	C12	1.223006
O3	C23	1.444333
O3	C17	1.330535
O4	C20	1.319535
O4	C27	1.429969
O5	C17	1.215865
O6	C20	1.210339
N7	C12	1.339550
N7	C11	1.443297
N7	H31	1.008593
N8	H38	1.009457
N8	C17	1.349637
N8	C9	1.444564
C9	C10	1.543714
C9	H28	1.094055
C9	C12	1.530076
C10	C14	1.525748
C10	C13	1.523454
C10	H29	1.095591
C11	C15	1.537798
C11	C16	1.516211
C11	H30	1.093686
C13	H32	1.090113
C13	H33	1.090323
C13	H34	1.089071
C14	H37	1.091736
C14	H35	1.090823
C14	H36	1.091709
C15	C20	1.506687
C15	H40	1.092915
C15	H39	1.088668
C16	C18	1.391704
C16	C19	1.388894
C18	H41	1.083964
C18	C21	1.384915
C19	H42	1.081928
C19	C22	1.388308
C21	H43	1.081848
C21	C24	1.386233
C22	H44	1.081921
C22	C24	1.384507
C23	C26	1.516450
C23	C25	1.513776
C23	H45	1.092445
C25	H48	1.089935
C25	H47	1.091260
C25	H46	1.090640
C26	H50	1.090492
C26	H49	1.090406
C26	H51	1.089578
C27	H54	1.090001
C27	H53	1.086484
C27	H52	1.090388

Solvation input


CPCM Dielectric	-0.04771311Eh
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	-1686.36634119	Eh
Nuclear Repulsion	2866.56866397	Eh
Electronic Energy	-4552.93500516	Eh
One Electron Energy	-8009.97087670	Eh
Two Electron Energy	3457.03587154	Eh
Potential Energy	-3366.67730964	Eh
Kinetic Energy	1680.31096845	Eh
Virial Ratio	2.00360372
Dispersion correction	-0.032715979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.69245	-36.30922	2.38323
y	-1.56299	1.34012	-0.22287
z	2.48880	0.24963	2.73843
μ [Debye]			9.24476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36634119	Eh
Final Single Point Energy	-1686.39905717
CPCM Dielectric	-0.04771311	Eh
Nuclear Repulsion	2866.56866397	Eh
Dispersion correction	-0.032715979	Eh

Report data

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