valifenalate_CONF96_octanol

Title:	valifenalate_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398554
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_CONF96_octanol
Cl	-5.835153	0.857454	-0.149198
O	-0.227940	-2.337811	-1.954331
O	3.037522	1.741136	-0.297820
O	-1.021009	0.293231	3.316643
O	1.258483	1.631465	-1.682964
O	0.888115	0.516879	2.187323
N	0.548941	-1.421210	-0.046943
N	2.586137	-0.169826	-1.309366
C	1.812794	-1.089543	-2.105661
C	2.690049	-2.217355	-2.676781
C	-0.539594	-1.859944	0.793380
C	0.610363	-1.674832	-1.359523
C	3.274948	-3.125840	-1.599997
C	3.781720	-1.652470	-3.576982
C	-0.166936	-1.636556	2.269616
C	-1.855447	-1.175554	0.480963
C	2.217944	1.118797	-1.140697
C	-1.917425	0.106172	-0.053074
C	-3.043665	-1.819451	0.810804
C	-0.026301	-0.169962	2.584144
C	-3.137941	0.736979	-0.250257
C	-4.270357	-1.203986	0.622169
C	2.814866	3.141201	-0.023622
C	-4.306030	0.076331	0.092232
C	3.506251	3.984741	-1.075828
C	3.345618	3.392458	1.370999
C	-1.022016	1.689501	3.621948
H	1.393054	-0.542318	-2.953995
H	2.023046	-2.819933	-3.298190
H	-0.674955	-2.937583	0.666220
H	1.278167	-0.864602	0.370997
H	3.970003	-2.601404	-0.939600
H	3.835890	-3.939366	-2.062170
H	2.504456	-3.583114	-0.976919
H	4.513082	-1.065621	-3.017985
H	3.366210	-1.011229	-4.356694
H	4.323391	-2.461232	-4.069691
H	3.411058	-0.501036	-0.830477
H	-0.930863	-2.096642	2.894263
H	0.783088	-2.132871	2.481246
H	-1.013685	0.633836	-0.331704
H	-3.017628	-2.821759	1.222659
H	-3.169856	1.734025	-0.668749
H	-5.184455	-1.720658	0.882550
H	1.740949	3.339016	-0.038428
H	3.116843	3.787497	-2.075250
H	4.582737	3.804045	-1.082195
H	3.346287	5.042917	-0.866038
H	2.828650	2.778104	2.109343
H	4.416398	3.192367	1.440021
H	3.183815	4.436799	1.639337
H	-1.920504	1.865314	4.206850
H	-0.148676	1.970183	4.210992
H	-1.059538	2.294881	2.716093

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	1.733972
O2	C12	1.223147
O3	C17	1.330209
O3	C23	1.443933
O4	C20	1.319298
O4	C27	1.429259
O5	C17	1.215503
O6	C20	1.210526
N7	H31	1.008096
N7	C11	1.443447
N7	C12	1.338269
N8	C17	1.350764
N8	H38	1.009717
N8	C9	1.441535
C9	C10	1.538738
C9	H28	1.093301
C9	C12	1.531380
C10	C13	1.525423
C10	C14	1.523549
C10	H29	1.092768
C11	C15	1.538847
C11	H30	1.093526
C11	C16	1.515738
C13	H34	1.091322
C13	H32	1.092821
C13	H33	1.090910
C14	H35	1.091678
C14	H37	1.090993
C14	H36	1.091691
C15	C20	1.506521
C15	H39	1.088783
C15	H40	1.092548
C16	C19	1.391136
C16	C18	1.389913
C18	H41	1.082964
C18	C21	1.387969
C19	H42	1.083939
C19	C22	1.385335
C21	C24	1.384986
C21	H43	1.081783
C22	H44	1.081815
C22	C24	1.386116
C23	H45	1.092084
C23	C26	1.513207
C23	C25	1.515490
C25	H48	1.090567
C25	H47	1.091565
C25	H46	1.090591
C26	H51	1.090336
C26	H50	1.091499
C26	H49	1.090797
C27	H52	1.086417
C27	H54	1.090168
C27	H53	1.090173

Solvation input


CPCM Dielectric	-0.04663331Eh
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	-1686.36779187	Eh
Nuclear Repulsion	2845.32055660	Eh
Electronic Energy	-4531.68834847	Eh
One Electron Energy	-7967.19002668	Eh
Two Electron Energy	3435.50167820	Eh
Potential Energy	-3366.67638509	Eh
Kinetic Energy	1680.30859322	Eh
Virial Ratio	2.00360600
Dispersion correction	-0.031578568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.10841	-41.92380	2.18462
y	2.36222	-2.54948	-0.18726
z	-1.34444	3.94434	2.59990
μ [Debye]			8.64476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36779187	Eh
Final Single Point Energy	-1686.39937044
CPCM Dielectric	-0.04663331	Eh
Nuclear Repulsion	2845.3205566	Eh
Dispersion correction	-0.031578568	Eh

Report data

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