valifenalate_CONF279_gas

Title:	valifenalate_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398621
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_CONF279_gas
Cl	-6.197209	-2.459788	-0.531985
O	1.290286	-1.863158	-0.396212
O	5.175774	0.635607	-0.480115
O	-2.603094	1.509125	3.238958
O	3.507061	2.151660	-0.353978
O	-1.549258	2.068315	1.355252
N	0.100289	-0.056205	0.271513
N	3.184442	0.084573	-1.252327
C	1.767846	0.213217	-1.480002
C	1.392723	-0.169617	-2.920556
C	-0.698005	-0.754023	1.246857
C	1.030918	-0.680029	-0.483097
C	2.119468	0.723714	-3.918176
C	-0.116292	-0.096885	-3.130627
C	-0.869792	0.084282	2.523042
C	-2.052556	-1.197800	0.730046
C	3.918744	1.058384	-0.660290
C	-2.715190	-0.534306	-0.294621
C	-2.690858	-2.270333	1.343453
C	-1.697754	1.323556	2.291350
C	-3.986516	-0.921383	-0.690421
C	-3.960661	-2.668414	0.962529
C	6.117910	1.552378	0.094673
C	-4.606656	-1.982732	-0.053696
C	6.626723	2.525163	-0.953957
C	7.229739	0.702050	0.676641
C	-3.443076	2.652363	3.114349
H	1.511968	1.264052	-1.322968
H	1.706903	-1.206950	-3.080030
H	-0.136351	-1.648401	1.524398
H	-0.044374	0.936268	0.167700
H	3.201297	0.660396	-3.811355
H	1.833945	1.770112	-3.789896
H	1.870749	0.437391	-4.940610
H	-0.366339	-0.310170	-4.169941
H	-0.498774	0.901910	-2.904437
H	-0.659836	-0.815179	-2.517021
H	3.581475	-0.838477	-1.329498
H	-1.321666	-0.528317	3.302484
H	0.116100	0.393323	2.883941
H	-2.244024	0.296320	-0.801914
H	-2.186604	-2.815858	2.132818
H	-4.491015	-0.396166	-1.489476
H	-4.441553	-3.506799	1.446813
H	5.627527	2.111104	0.896154
H	5.823111	3.143936	-1.349165
H	7.102053	1.995180	-1.780923
H	7.369989	3.190599	-0.513287
H	7.974764	1.340047	1.151966
H	6.851611	0.011468	1.430156
H	7.732704	0.121326	-0.097740
H	-2.866930	3.577122	3.138389
H	-4.020862	2.620779	2.190886
H	-4.116983	2.621029	3.965916

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	1.728063
O2	C12	1.214337
O3	C17	1.338405
O3	C23	1.434737
O4	C20	1.323645
O4	C27	1.424110
O5	C17	1.207710
O6	C20	1.205403
N7	C12	1.350801
N7	H31	1.008319
N7	C11	1.440666
N8	H38	1.007776
N8	C9	1.440531
N8	C17	1.355734
C9	C10	1.537034
C9	C12	1.527996
C9	H28	1.092880
C10	H29	1.095537
C10	C13	1.523629
C10	C14	1.525302
C11	H30	1.091969
C11	C16	1.516193
C11	C15	1.536527
C13	H33	1.092212
C13	H34	1.090511
C13	H32	1.088932
C14	H35	1.090040
C14	H36	1.093182
C14	H37	1.089908
C15	C20	1.508311
C15	H39	1.089494
C15	H40	1.094412
C16	C18	1.388975
C16	C19	1.390692
C18	C21	1.386635
C18	H41	1.081334
C19	C22	1.384186
C19	H42	1.083959
C21	H43	1.081139
C21	C24	1.384361
C22	H44	1.081054
C22	C24	1.385707
C23	C26	1.515885
C23	H45	1.093171
C23	C25	1.518165
C25	H46	1.088513
C25	H47	1.091189
C25	H48	1.090614
C26	H49	1.089971
C26	H51	1.090816
C26	H50	1.089802
C27	H53	1.089779
C27	H52	1.089817
C27	H54	1.086416

Total SCF energy

	Value	Units
Total Energy	-1686.33525110	Eh
Nuclear Repulsion	2704.77539089	Eh
Electronic Energy	-4391.11064198	Eh
One Electron Energy	-7685.06514634	Eh
Two Electron Energy	3293.95450436	Eh
Potential Energy	-3366.74176449	Eh
Kinetic Energy	1680.40651339	Eh
Virial Ratio	2.00352816
Dispersion correction	-0.028446118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.47144	-41.51495	-0.04352
y	18.02626	-17.55112	0.47514
z	-7.84162	8.72279	0.88117
μ [Debye]			2.54701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.3352511	Eh
Final Single Point Energy	-1686.36369721
Nuclear Repulsion	2704.77539089	Eh
Dispersion correction	-0.028446118	Eh

Report data

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