valifenalate_CONF504_octanol

Title:	valifenalate_CONF504_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398564
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_CONF504_octanol
Cl	-4.571775	3.293845	-0.136965
O	1.214470	-2.660709	-0.554727
O	1.442614	2.302597	-2.022268
O	-0.340504	-4.029288	1.977375
O	0.838052	0.179994	-2.513722
O	1.153316	-2.870398	3.162935
N	0.577989	-0.804655	0.569304
N	2.398827	0.628758	-0.940508
C	2.679176	-0.758401	-0.652418
C	3.796143	-0.846220	0.404327
C	-0.759368	-1.245136	0.919985
C	1.412911	-1.502505	-0.217011
C	5.090189	-0.242074	-0.136132
C	4.050838	-2.282149	0.846990
C	-0.829073	-1.769044	2.363172
C	-1.738143	-0.117065	0.690733
C	1.501154	0.979783	-1.882778
C	-1.664446	1.063056	1.426458
C	-2.715376	-0.229003	-0.291297
C	0.107622	-2.928956	2.563096
C	-2.535384	2.112646	1.183067
C	-3.600356	0.809133	-0.544022
C	0.423967	2.864128	-2.877576
C	-3.497189	1.975910	0.194052
C	0.945205	4.210883	-3.328409
C	-0.881764	2.965670	-2.114033
C	0.500998	-5.181433	1.999564
H	3.026437	-1.271279	-1.555985
H	3.475929	-0.268501	1.279415
H	-1.021116	-2.059189	0.243198
H	0.823328	0.150448	0.786584
H	4.996472	0.807034	-0.419566
H	5.438197	-0.791973	-1.013361
H	5.874141	-0.295672	0.620444
H	3.210858	-2.714672	1.388109
H	4.908249	-2.311916	1.520349
H	4.277620	-2.929003	-0.002818
H	2.915948	1.351850	-0.463448
H	-0.561719	-0.981439	3.067838
H	-1.854542	-2.079834	2.572783
H	-0.917353	1.183238	2.202802
H	-2.789612	-1.137394	-0.876441
H	-2.459605	3.026141	1.757382
H	-4.351392	0.707492	-1.315936
H	0.294195	2.219080	-3.749383
H	1.099979	4.886766	-2.485485
H	0.223195	4.675862	-3.999874
H	1.885767	4.113191	-3.872032
H	-1.655492	3.390714	-2.754586
H	-1.233144	1.988197	-1.782892
H	-0.777367	3.612030	-1.240701
H	0.681982	-5.527683	3.017731
H	-0.033748	-5.951935	1.450708
H	1.455175	-4.989521	1.507777

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	1.732414
O2	C12	1.222648
O3	C17	1.331436
O3	C23	1.443783
O4	C20	1.324619
O4	C27	1.426904
O5	C17	1.215507
O6	C20	1.206943
N7	C12	1.342528
N7	H31	1.009764
N7	C11	1.451043
N8	H38	1.008892
N8	C17	1.347927
N8	C9	1.444230
C9	C10	1.540142
C9	H28	1.095476
C9	C12	1.531893
C10	C14	1.524045
C10	H29	1.096392
C10	C13	1.526972
C11	C16	1.510993
C11	H30	1.090520
C11	C15	1.536921
C13	H34	1.090807
C13	H32	1.090754
C13	H33	1.092259
C14	H35	1.088785
C14	H36	1.090620
C14	H37	1.091798
C15	H39	1.090116
C15	H40	1.091840
C15	C20	1.504248
C16	C19	1.389927
C16	C18	1.392626
C18	H41	1.084113
C18	C21	1.385428
C19	C22	1.387367
C19	H42	1.083088
C21	H43	1.081690
C21	C24	1.386332
C22	C24	1.384473
C22	H44	1.081775
C23	H45	1.092234
C23	C26	1.515995
C23	C25	1.512841
C25	H46	1.091464
C25	H48	1.090746
C25	H47	1.090123
C26	H51	1.091508
C26	H49	1.090700
C26	H50	1.090218
C27	H53	1.086678
C27	H54	1.090476
C27	H52	1.090554

Solvation input


CPCM Dielectric	-0.05167893Eh
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	-1686.36550531	Eh
Nuclear Repulsion	2846.41183203	Eh
Electronic Energy	-4532.77733735	Eh
One Electron Energy	-7968.88031820	Eh
Two Electron Energy	3436.10298085	Eh
Potential Energy	-3366.67384977	Eh
Kinetic Energy	1680.30834446	Eh
Virial Ratio	2.00360479
Dispersion correction	-0.032829277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.29334	-30.93433	0.35900
y	-5.55503	7.38190	1.82687
z	-3.26793	4.24435	0.97642
μ [Debye]			5.34365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.36550531	Eh
Final Single Point Energy	-1686.39833459
CPCM Dielectric	-0.05167893	Eh
Nuclear Repulsion	2846.41183203	Eh
Dispersion correction	-0.032829277	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License