valifenalate_CONF558_octanol

Title:	valifenalate_CONF558_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398559
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_CONF558_octanol
Cl	-5.583067	1.880785	0.127906
O	0.157022	-2.895762	-1.916313
O	2.878432	1.827234	-0.536133
O	0.713282	-0.230641	2.417520
O	1.657217	1.424156	-2.391957
O	-1.142864	-0.440486	3.637550
N	0.286484	-1.460561	-0.170399
N	2.493879	-0.262328	-1.113562
C	1.990493	-1.358288	-1.901891
C	3.066753	-2.435024	-2.127275
C	-0.895170	-1.893557	0.528100
C	0.715758	-1.981183	-1.326896
C	3.517887	-3.101300	-0.830980
C	4.250003	-1.857095	-2.891780
C	-0.596288	-2.138628	2.021483
C	-2.060391	-0.933866	0.370082
C	2.291837	1.035690	-1.432586
C	-3.322135	-1.328178	0.810545
C	-1.911601	0.343091	-0.156523
C	-0.395210	-0.861800	2.792504
C	-4.408964	-0.474436	0.736808
C	-2.990934	1.214304	-0.234053
C	2.787861	3.258524	-0.697326
C	-4.231202	0.799275	0.216878
C	3.913447	3.835325	0.134965
C	1.429543	3.765873	-0.254956
C	1.006485	1.029657	3.022540
H	1.707425	-0.963959	-2.881123
H	2.601590	-3.198880	-2.754689
H	-1.182885	-2.859508	0.110090
H	0.819184	-0.701546	0.226393
H	4.030083	-2.407225	-0.159797
H	4.224675	-3.903564	-1.047017
H	2.687698	-3.546684	-0.279472
H	4.790729	-1.111219	-2.306027
H	3.932544	-1.383065	-3.822530
H	4.959045	-2.645065	-3.149932
H	3.104639	-0.463689	-0.334817
H	-1.432718	-2.674498	2.466827
H	0.288280	-2.773939	2.107035
H	-3.467888	-2.322176	1.216843
H	-0.952352	0.680997	-0.527715
H	-5.381293	-0.801324	1.080246
H	-2.855853	2.206073	-0.644555
H	2.952448	3.507089	-1.749026
H	4.885647	3.462666	-0.190053
H	3.789435	3.599922	1.193936
H	3.925322	4.920595	0.034643
H	1.402192	4.853099	-0.338803
H	0.620074	3.372875	-0.869288
H	1.231699	3.507476	0.787263
H	1.922866	1.376654	2.552661
H	0.210479	1.752516	2.843983
H	1.169407	0.925654	4.095374

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	1.733528
O2	C12	1.223132
O3	C23	1.443183
O3	C17	1.332015
O4	C27	1.428415
O4	C20	1.329560
O5	C17	1.214101
O6	C20	1.204406
N7	H31	1.008621
N7	C12	1.338958
N7	C11	1.439338
N8	C17	1.351831
N8	C9	1.440829
N8	H38	1.009959
C9	C10	1.538991
C9	H28	1.092940
C9	C12	1.530871
C10	C13	1.525722
C10	C14	1.522679
C10	H29	1.092475
C11	C16	1.517800
C11	H30	1.091134
C11	C15	1.542590
C13	H32	1.092965
C13	H33	1.090802
C13	H34	1.091669
C14	H35	1.091706
C14	H37	1.090999
C14	H36	1.091687
C15	C20	1.505057
C15	H40	1.092428
C15	H39	1.088624
C16	C18	1.393373
C16	C19	1.389270
C18	H41	1.083676
C18	C21	1.384019
C19	H42	1.082646
C19	C22	1.389238
C21	C24	1.387179
C21	H43	1.081771
C22	C24	1.383421
C22	H44	1.081834
C23	C26	1.515956
C23	H45	1.093136
C23	C25	1.514051
C25	H48	1.089962
C25	H46	1.090726
C25	H47	1.091885
C26	H51	1.091848
C26	H49	1.090797
C26	H50	1.089537
C27	H54	1.090107
C27	H53	1.089969
C27	H52	1.086714

Solvation input


CPCM Dielectric	-0.04902476Eh
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	-1686.36574379	Eh
Nuclear Repulsion	2832.56553091	Eh
Electronic Energy	-4518.93127470	Eh
One Electron Energy	-7939.47769275	Eh
Two Electron Energy	3420.54641806	Eh
Potential Energy	-3366.68039646	Eh
Kinetic Energy	1680.31465267	Eh
Virial Ratio	2.00360117
Dispersion correction	-0.031720757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.11523	-42.13295	2.98228
y	-0.45413	0.90688	0.45275
z	-1.68607	3.38469	1.69862
μ [Debye]			8.79928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36574379	Eh
Final Single Point Energy	-1686.39746454
CPCM Dielectric	-0.04902476	Eh
Nuclear Repulsion	2832.56553091	Eh
Dispersion correction	-0.031720757	Eh

Report data

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