valifenalate_CONF196_octanol

Title:	valifenalate_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398576
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_CONF196_octanol
Cl	-6.208596	-1.231240	-0.822889
O	0.906921	-1.032904	-1.283966
O	4.670781	1.127271	-2.414947
O	-2.326382	-1.385341	3.986325
O	4.389110	1.923965	-0.322764
O	-0.970376	0.284378	3.403554
N	0.319923	-0.431933	0.808784
N	2.670245	1.010692	-1.500425
C	1.672998	1.104551	-0.468863
C	0.669141	2.257663	-0.697641
C	-0.496697	-1.594619	1.066219
C	0.942035	-0.231053	-0.362288
C	-0.146543	2.081752	-1.972790
C	1.383480	3.603232	-0.690910
C	-0.523938	-1.918820	2.568943
C	-1.908702	-1.468844	0.528844
C	3.948217	1.395202	-1.325689
C	-2.530059	-0.237227	0.359007
C	-2.636801	-2.624537	0.262582
C	-1.280541	-0.884267	3.357670
C	-3.851377	-0.156373	-0.059166
C	-3.955941	-2.562374	-0.155401
C	6.085399	1.406435	-2.394370
C	-4.555609	-1.321863	-0.308777
C	6.510518	1.527495	-3.841960
C	6.828569	0.302625	-1.667819
C	-3.139019	-0.485567	4.743314
H	2.184884	1.293588	0.477596
H	-0.018655	2.244190	0.154560
H	-0.022430	-2.449499	0.580465
H	0.378942	0.280021	1.522444
H	-0.830449	2.922312	-2.099783
H	-0.754386	1.175571	-1.966106
H	0.492071	2.051269	-2.858328
H	2.052952	3.710900	-1.546366
H	1.969648	3.748356	0.217869
H	0.656803	4.415433	-0.745056
H	2.420387	0.545560	-2.360564
H	-0.966280	-2.904704	2.703073
H	0.500746	-1.964356	2.946924
H	-1.991608	0.682982	0.547347
H	-2.169760	-3.595503	0.380611
H	-4.319981	0.810494	-0.185333
H	-4.505723	-3.471247	-0.360103
H	6.253897	2.360889	-1.889794
H	5.973984	2.328560	-4.352122
H	6.345921	0.597443	-4.388960
H	7.574547	1.759315	-3.891926
H	6.670616	-0.663364	-2.151035
H	7.899279	0.510459	-1.680123
H	6.524878	0.220284	-0.624306
H	-3.589137	0.273557	4.102952
H	-3.924345	-1.093246	5.184598
H	-2.570236	-0.001036	5.537231

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	1.733462
O2	C12	1.222165
O3	C17	1.334305
O3	C23	1.442047
O4	C20	1.319115
O4	C27	1.429337
O5	C17	1.216485
O6	C20	1.209975
N7	H31	1.009788
N7	C11	1.443946
N7	C12	1.341188
N8	C17	1.345954
N8	C9	1.437856
N8	H38	1.009265
C9	H28	1.092496
C9	C12	1.526271
C9	C10	1.545877
C10	C14	1.523444
C10	H29	1.095213
C10	C13	1.523906
C11	C16	1.516031
C11	C15	1.537540
C11	H30	1.091653
C13	H33	1.091184
C13	H32	1.091053
C13	H34	1.092215
C14	H35	1.091600
C14	H36	1.091116
C14	H37	1.091174
C15	C20	1.504938
C15	H39	1.088864
C15	H40	1.093124
C16	C19	1.391636
C16	C18	1.389896
C18	H41	1.082675
C18	C21	1.388268
C19	C22	1.385173
C19	H42	1.083897
C21	H43	1.081822
C21	C24	1.384419
C22	C24	1.386360
C22	H44	1.081764
C23	H45	1.092690
C23	C25	1.513571
C23	C26	1.516105
C25	H48	1.090135
C25	H46	1.090797
C25	H47	1.091466
C26	H49	1.091596
C26	H50	1.090764
C26	H51	1.089921
C27	H54	1.090224
C27	H52	1.090385
C27	H53	1.086620

Solvation input


CPCM Dielectric	-0.04323284Eh
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	-1686.36745896	Eh
Nuclear Repulsion	2708.90451980	Eh
Electronic Energy	-4395.27197876	Eh
One Electron Energy	-7693.60241401	Eh
Two Electron Energy	3298.33043526	Eh
Potential Energy	-3366.68117022	Eh
Kinetic Energy	1680.31371126	Eh
Virial Ratio	2.00360275
Dispersion correction	-0.029273344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.86131	-39.37979	-0.51848
y	16.64020	-17.21333	-0.57313
z	-4.90564	6.23820	1.33256
μ [Debye]			3.91554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36745896	Eh
Final Single Point Energy	-1686.3967323
CPCM Dielectric	-0.04323284	Eh
Nuclear Repulsion	2708.9045198	Eh
Dispersion correction	-0.029273344	Eh

Report data

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