valifenalate_CONF54_octanol

Title:	valifenalate_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398561
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_CONF54_octanol
Cl	-6.903210	-0.381703	-1.018966
O	0.780966	-2.538392	0.192617
O	3.638758	1.579604	0.181713
O	1.012814	-0.506338	2.559176
O	1.781928	1.749841	-1.089936
O	1.073143	1.721188	2.548062
N	-0.220832	-0.548821	-0.231896
N	2.773458	-0.254248	-0.690207
C	1.815379	-1.062060	-1.418468
C	2.486093	-2.253520	-2.102501
C	-1.179496	-0.568859	0.853483
C	0.730164	-1.482200	-0.418015
C	3.657952	-1.800144	-2.965464
C	1.468448	-3.006589	-2.952802
C	-0.918066	0.607634	1.801774
C	-2.605949	-0.528798	0.354222
C	2.659294	1.083266	-0.570883
C	-3.548216	-1.408603	0.872633
C	-3.017417	0.402903	-0.594861
C	0.492792	0.686306	2.327013
C	-4.872071	-1.370418	0.459246
C	-4.334431	0.453630	-1.022634
C	3.675507	3.002893	0.425211
C	-5.253901	-0.437022	-0.489305
C	4.354506	3.709991	-0.730942
C	4.414300	3.189383	1.732519
C	2.349676	-0.577945	3.050971
H	1.372661	-0.432614	-2.194719
H	2.865522	-2.931123	-1.330646
H	-1.037892	-1.504608	1.391956
H	-0.141950	0.308723	-0.760701
H	3.341561	-1.071806	-3.716182
H	4.088272	-2.651682	-3.494783
H	4.458461	-1.347543	-2.380204
H	1.065719	-2.365768	-3.740901
H	0.628568	-3.385307	-2.370048
H	1.936047	-3.865473	-3.436116
H	3.473736	-0.732924	-0.141307
H	-1.143780	1.555091	1.308714
H	-1.592596	0.534520	2.660807
H	-3.250503	-2.142508	1.611993
H	-2.312701	1.109356	-1.017890
H	-5.591134	-2.064920	0.872492
H	-4.637040	1.181885	-1.763099
H	2.653385	3.371477	0.535427
H	3.820891	3.564095	-1.670286
H	5.381573	3.363268	-0.859395
H	4.386401	4.782736	-0.536856
H	5.439265	2.818807	1.673566
H	4.457417	4.250479	1.978309
H	3.907569	2.681400	2.553682
H	3.046847	-0.037480	2.412261
H	2.417317	-0.188763	4.067266
H	2.609980	-1.632856	3.052683

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	1.733154
O2	C12	1.221063
O3	C23	1.444435
O3	C17	1.331203
O4	C20	1.321636
O4	C27	1.426250
O5	C17	1.217994
O6	C20	1.206918
N7	C12	1.345448
N7	C11	1.448270
N7	H31	1.010564
N8	C9	1.449427
N8	H38	1.010352
N8	C17	1.347670
C9	C10	1.528835
C9	C12	1.534639
C9	H28	1.093054
C10	C13	1.524306
C10	H29	1.094930
C10	C14	1.525033
C11	C16	1.511832
C11	H30	1.088867
C11	C15	1.533537
C13	H34	1.090042
C13	H33	1.091087
C13	H32	1.092775
C14	H35	1.092677
C14	H36	1.090150
C14	H37	1.090836
C15	C20	1.507510
C15	H40	1.094657
C15	H39	1.091664
C16	C18	1.389487
C16	C19	1.392168
C18	H41	1.083468
C18	C21	1.387422
C19	H42	1.083815
C19	C22	1.385673
C21	H43	1.081738
C21	C24	1.384475
C22	H44	1.081765
C22	C24	1.386768
C23	C26	1.513158
C23	H45	1.092124
C23	C25	1.515822
C25	H48	1.090628
C25	H47	1.091597
C25	H46	1.090137
C26	H50	1.090044
C26	H49	1.091492
C26	H51	1.090473
C27	H52	1.089082
C27	H53	1.090364
C27	H54	1.086553

Solvation input


CPCM Dielectric	-0.04333092Eh
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	-1686.36615352	Eh
Nuclear Repulsion	2807.08212151	Eh
Electronic Energy	-4493.44827503	Eh
One Electron Energy	-7889.85792014	Eh
Two Electron Energy	3396.40964511	Eh
Potential Energy	-3366.67500369	Eh
Kinetic Energy	1680.30885017	Eh
Virial Ratio	2.00360487
Dispersion correction	-0.031743495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.82690	-47.55413	1.27278
y	3.86034	-3.75417	0.10617
z	-3.49106	3.75835	0.26729
μ [Debye]			3.31671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36615352	Eh
Final Single Point Energy	-1686.39789701
CPCM Dielectric	-0.04333092	Eh
Nuclear Repulsion	2807.08212151	Eh
Dispersion correction	-0.031743495	Eh

Report data

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