valifenalate_CONF206_gas

Title:	valifenalate_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398632
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_CONF206_gas
Cl	-6.199239	-1.376844	-1.093791
O	1.051913	-1.086753	-1.207571
O	4.694150	1.058052	-2.373487
O	-2.205345	-1.269702	4.174574
O	4.359402	2.001392	-0.349759
O	-1.114723	0.405059	3.188959
N	0.242702	-0.376194	0.776800
N	2.661652	1.028973	-1.516190
C	1.680499	1.119118	-0.471711
C	0.660245	2.256762	-0.705234
C	-0.560316	-1.545476	1.028482
C	0.972684	-0.230684	-0.351200
C	-0.175923	2.030860	-1.959424
C	1.360953	3.608949	-0.752462
C	-0.618588	-1.850899	2.532948
C	-1.960410	-1.466623	0.451305
C	3.947867	1.410543	-1.319953
C	-2.605427	-0.258805	0.220507
C	-2.649427	-2.645047	0.185480
C	-1.329108	-0.774901	3.316300
C	-3.906903	-0.224553	-0.257712
C	-3.949079	-2.629284	-0.289908
C	6.093871	1.366051	-2.338913
C	-4.574680	-1.411460	-0.505643
C	6.550196	1.431087	-3.782836
C	6.845798	0.315017	-1.542514
C	-2.930312	-0.336400	4.969483
H	2.203972	1.326744	0.466683
H	-0.013086	2.265368	0.160392
H	-0.052633	-2.387730	0.553068
H	0.188965	0.378652	1.442862
H	-0.885915	2.847438	-2.095030
H	-0.749675	1.103553	-1.925059
H	0.455449	2.000320	-2.848788
H	2.008796	3.686570	-1.625868
H	1.975522	3.780977	0.131041
H	0.627603	4.413786	-0.815491
H	2.470155	0.369489	-2.255467
H	-1.104723	-2.812901	2.689671
H	0.401554	-1.937053	2.919707
H	-2.094494	0.676663	0.405649
H	-2.160874	-3.600346	0.340720
H	-4.396832	0.722580	-0.436425
H	-4.469170	-3.553935	-0.498149
H	6.232722	2.342698	-1.868441
H	5.995741	2.184576	-4.341890
H	6.423578	0.470599	-4.284324
H	7.607196	1.693531	-3.825928
H	6.519061	0.292228	-0.504051
H	6.707467	-0.676985	-1.975374
H	7.913737	0.536282	-1.547630
H	-2.265442	0.258982	5.595235
H	-3.524820	0.334166	4.349207
H	-3.588482	-0.929527	5.597808

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	1.728094
O2	C12	1.213467
O3	C23	1.433624
O3	C17	1.338328
O4	C20	1.322594
O4	C27	1.424258
O5	C17	1.208197
O6	C20	1.206019
N7	C12	1.351455
N7	H31	1.008126
N7	C11	1.440626
N8	C9	1.435870
N8	H38	1.009020
N8	C17	1.355896
C9	H28	1.094402
C9	C12	1.528885
C9	C10	1.545861
C10	C14	1.523690
C10	H29	1.096703
C10	C13	1.524205
C11	C16	1.516448
C11	C15	1.536261
C11	H30	1.092315
C13	H33	1.090995
C13	H32	1.090540
C13	H34	1.091115
C14	H36	1.089893
C14	H37	1.090659
C14	H35	1.090213
C15	C20	1.508725
C15	H39	1.089191
C15	H40	1.094392
C16	C19	1.390716
C16	C18	1.388574
C18	H41	1.081864
C18	C21	1.386977
C19	C22	1.383957
C19	H42	1.084149
C21	H43	1.081217
C21	C24	1.384249
C22	C24	1.386006
C22	H44	1.081128
C23	H45	1.092915
C23	C25	1.515710
C23	C26	1.517998
C25	H48	1.089946
C25	H46	1.089820
C25	H47	1.090898
C26	H50	1.091133
C26	H51	1.090632
C26	H49	1.088890
C27	H52	1.089999
C27	H53	1.089881
C27	H54	1.086177

Total SCF energy

	Value	Units
Total Energy	-1686.33672486	Eh
Nuclear Repulsion	2703.45813847	Eh
Electronic Energy	-4389.79486333	Eh
One Electron Energy	-7682.31433987	Eh
Two Electron Energy	3292.51947654	Eh
Potential Energy	-3366.73842160	Eh
Kinetic Energy	1680.40169674	Eh
Virial Ratio	2.00353191
Dispersion correction	-0.028820295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.07508	-39.52734	-0.45226
y	16.92353	-17.38518	-0.46165
z	-3.13001	4.32654	1.19653
μ [Debye]			3.45661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33672486	Eh
Final Single Point Energy	-1686.36554515
Nuclear Repulsion	2703.45813847	Eh
Dispersion correction	-0.028820295	Eh

Report data

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