valifenalate_CONF399_octanol

Title:	valifenalate_CONF399_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398569
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_CONF399_octanol
Cl	-5.152748	2.105628	0.513153
O	0.378431	-2.295504	-2.474567
O	2.550888	2.244341	-0.739382
O	-0.988939	-1.237500	3.475795
O	1.254625	1.406488	-2.390195
O	0.895462	-0.650699	2.440441
N	0.580437	-1.370595	-0.420573
N	2.718393	0.102729	-1.258962
C	2.399701	-1.090642	-2.005727
C	3.496780	-2.153779	-1.784418
C	-0.648115	-1.881844	0.132121
C	1.011263	-1.634514	-1.663729
C	3.422816	-3.265214	-2.822401
C	3.513025	-2.736533	-0.374380
C	-0.409165	-2.452701	1.543097
C	-1.763075	-0.855213	0.170829
C	2.105377	1.273563	-1.532430
C	-1.517324	0.510978	0.121566
C	-3.076503	-1.290126	0.328519
C	-0.082148	-1.359518	2.523707
C	-2.554239	1.427905	0.228481
C	-4.123302	-0.390183	0.435027
C	2.025511	3.578727	-0.903807
C	-3.850549	0.968745	0.384667
C	3.027548	4.499040	-0.240329
C	0.644024	3.697722	-0.288985
C	-0.804540	-0.188816	4.429030
H	2.380203	-0.853880	-3.072992
H	4.440563	-1.621016	-1.943341
H	-0.968916	-2.717018	-0.492035
H	1.174405	-0.822407	0.184538
H	2.518385	-3.864677	-2.719231
H	4.273684	-3.937826	-2.707795
H	3.450176	-2.869642	-3.838982
H	2.648652	-3.377627	-0.191803
H	3.532317	-1.975170	0.407873
H	4.403627	-3.351559	-0.239857
H	3.468048	0.085867	-0.583190
H	-1.293954	-3.003069	1.859090
H	0.425710	-3.156518	1.507175
H	-0.509904	0.884751	-0.002546
H	-3.292883	-2.351491	0.366532
H	-2.344801	2.488879	0.188071
H	-5.137722	-0.746673	0.553712
H	1.976419	3.809568	-1.971059
H	2.717518	5.535101	-0.375711
H	4.021575	4.391822	-0.676275
H	3.097906	4.309459	0.832382
H	-0.093514	3.092203	-0.813708
H	0.653881	3.406080	0.762843
H	0.310149	4.734628	-0.343618
H	-1.650413	-0.251149	5.107928
H	0.119240	-0.318369	4.993007
H	-0.802714	0.788798	3.946351

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	1.733417
O2	C12	1.222637
O3	C17	1.330344
O3	C23	1.443483
O4	C20	1.320466
O4	C27	1.429125
O5	C17	1.215405
O6	C20	1.210404
N7	C11	1.440898
N7	H31	1.009687
N7	C12	1.341902
N8	C17	1.349602
N8	H38	1.009423
N8	C9	1.443384
C9	H28	1.093385
C9	C10	1.543639
C9	C12	1.529876
C10	H29	1.095363
C10	C14	1.525803
C10	C13	1.522553
C11	H30	1.090871
C11	C16	1.516115
C11	C15	1.540723
C13	H34	1.091175
C13	H33	1.090650
C13	H32	1.089952
C14	H36	1.091772
C14	H37	1.090654
C14	H35	1.091548
C15	C20	1.504522
C15	H40	1.092550
C15	H39	1.088856
C16	C19	1.392519
C16	C18	1.388992
C18	C21	1.388301
C18	H41	1.081668
C19	C22	1.384568
C19	H42	1.083864
C21	C24	1.384067
C21	H43	1.082203
C22	C24	1.386945
C22	H44	1.081767
C23	H45	1.093035
C23	C25	1.513690
C23	C26	1.516797
C25	H47	1.090704
C25	H48	1.091604
C25	H46	1.089894
C26	H50	1.091556
C26	H49	1.089013
C26	H51	1.090702
C27	H54	1.090280
C27	H53	1.090057
C27	H52	1.086411

Solvation input


CPCM Dielectric	-0.04802020Eh
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	-1686.36465182	Eh
Nuclear Repulsion	2851.08352495	Eh
Electronic Energy	-4537.44817677	Eh
One Electron Energy	-7978.12054613	Eh
Two Electron Energy	3440.67236936	Eh
Potential Energy	-3366.68352696	Eh
Kinetic Energy	1680.31887515	Eh
Virial Ratio	2.00359799
Dispersion correction	-0.032211385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.13651	-33.51245	1.62407
y	-4.82072	4.64647	-0.17425
z	0.93024	2.01454	2.94478
μ [Debye]			8.55936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36465182	Eh
Final Single Point Energy	-1686.3968632
CPCM Dielectric	-0.0480202	Eh
Nuclear Repulsion	2851.08352495	Eh
Dispersion correction	-0.032211385	Eh

Report data

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