valifenalate_CONF192_water

Title:	valifenalate_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398549
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_CONF192_water
Cl	-6.226521	-0.423805	-0.382265
O	0.567052	-0.562312	-1.631860
O	4.369782	1.777723	-2.520744
O	-2.086820	-2.601819	3.489128
O	4.480977	1.664958	-0.268510
O	-0.533091	-1.001813	3.462502
N	0.458108	-0.837917	0.603736
N	2.537359	1.297008	-1.391635
C	1.715431	1.037304	-0.238741
C	0.818283	2.230264	0.159400
C	-0.473229	-1.941344	0.552670
C	0.866172	-0.199100	-0.500176
C	-0.189756	2.601678	-0.921458
C	1.668285	3.432313	0.550697
C	-0.409990	-2.769516	1.845573
C	-1.897092	-1.507214	0.272343
C	3.847082	1.586085	-1.307673
C	-2.768348	-2.401586	-0.340753
C	-2.383901	-0.268074	0.674071
C	-0.996792	-2.027444	3.014410
C	-4.099575	-2.078260	-0.548289
C	-3.714757	0.072003	0.474372
C	5.792608	2.001223	-2.633933
C	-4.562344	-0.839368	-0.132719
C	6.006894	2.684141	-3.966912
C	6.540338	0.686481	-2.537540
C	-2.767350	-1.946512	4.563790
H	2.375610	0.825701	0.604051
H	0.264601	1.911847	1.048808
H	-0.156396	-2.611489	-0.248589
H	0.697132	-0.447723	1.504307
H	0.302542	2.882755	-1.854789
H	-0.781923	3.459637	-0.600490
H	-0.890956	1.795448	-1.141273
H	2.386526	3.181262	1.332142
H	1.033624	4.233393	0.931683
H	2.219716	3.833880	-0.301348
H	2.105852	1.255778	-2.303069
H	-0.941966	-3.704030	1.677204
H	0.630228	-3.015368	2.070388
H	-2.405097	-3.369397	-0.665562
H	-1.731625	0.456356	1.145628
H	-4.762935	-2.783868	-1.029709
H	-4.079517	1.039007	0.793041
H	6.111629	2.670838	-1.832365
H	7.067329	2.897591	-4.097692
H	5.468836	3.630447	-4.025479
H	5.689303	2.051131	-4.797072
H	7.610958	0.867784	-2.635680
H	6.379811	0.188746	-1.581529
H	6.241842	0.005727	-3.336401
H	-3.604877	-2.588503	4.820650
H	-2.122769	-1.829380	5.434532
H	-3.142984	-0.971762	4.252095

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	1.733335
O2	C12	1.225604
O3	C23	1.444714
O3	C17	1.334722
O4	C20	1.320388
O4	C27	1.430890
O5	C17	1.219797
O6	C20	1.211497
N7	H31	1.010154
N7	C12	1.339114
N7	C11	1.444835
N8	C9	1.439506
N8	C17	1.343871
N8	H38	1.009262
C9	H28	1.091288
C9	C12	1.522591
C9	C10	1.544844
C10	C14	1.523331
C10	C13	1.523924
C10	H29	1.094988
C11	C16	1.514740
C11	H30	1.091556
C11	C15	1.536706
C13	H33	1.090768
C13	H32	1.092002
C13	H34	1.090874
C14	H37	1.091473
C14	H35	1.090666
C14	H36	1.090722
C15	H39	1.088422
C15	C20	1.503725
C15	H40	1.092263
C16	C19	1.390624
C16	C18	1.390998
C18	H41	1.083564
C18	C21	1.385560
C19	C22	1.388060
C19	H42	1.082880
C21	H43	1.081524
C21	C24	1.386256
C22	H44	1.081525
C22	C24	1.384760
C23	H45	1.092094
C23	C25	1.512987
C23	C26	1.515565
C25	H46	1.089581
C25	H48	1.091206
C25	H47	1.090152
C26	H50	1.089709
C26	H49	1.090289
C26	H51	1.091194
C27	H53	1.089677
C27	H52	1.086085
C27	H54	1.090134

Solvation input


CPCM Dielectric	-0.05444894Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.35898922	Eh
Nuclear Repulsion	2720.37759048	Eh
Electronic Energy	-4406.73657969	Eh
One Electron Energy	-7716.65949497	Eh
Two Electron Energy	3309.92291527	Eh
Potential Energy	-3366.67562753	Eh
Kinetic Energy	1680.31663832	Eh
Virial Ratio	2.00359596
Dispersion correction	-0.029817778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.57581	-39.03849	-0.46268
y	15.44153	-16.41915	-0.97762
z	-3.91653	5.04594	1.12941
μ [Debye]			3.97480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.35898922	Eh
Final Single Point Energy	-1686.388807
CPCM Dielectric	-0.05444894	Eh
Nuclear Repulsion	2720.37759048	Eh
Dispersion correction	-0.029817778	Eh

Report data

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