valifenalate_CONF513_gas

Title:	valifenalate_CONF513_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398598
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_CONF513_gas
Cl	-6.481121	-1.494844	-0.922663
O	1.259339	-1.384958	-1.065972
O	4.949139	1.214038	-1.782324
O	-1.276876	-1.195541	4.539709
O	3.719410	2.741464	-0.657608
O	-1.083454	0.425974	3.022414
N	-0.031701	-0.384314	0.498119
N	2.848314	0.744796	-1.291263
C	1.538310	0.978689	-0.746091
C	0.664139	1.839213	-1.690990
C	-0.736320	-1.571247	0.930426
C	0.919510	-0.387073	-0.457739
C	-0.623170	2.326198	-1.033990
C	0.381566	1.148786	-3.018783
C	-0.498217	-1.832940	2.416980
C	-2.198428	-1.534098	0.519962
C	3.832568	1.664061	-1.195329
C	-2.506690	-1.276847	-0.814805
C	-3.248899	-1.793283	1.390372
C	-0.987055	-0.733683	3.329191
C	-3.813104	-1.262456	-1.266380
C	-4.567150	-1.780971	0.954593
C	6.110579	2.053921	-1.747650
C	-4.844154	-1.511919	-0.372381
C	6.965265	1.646332	-2.931616
C	6.838893	1.892854	-0.425649
C	-1.708799	-0.242167	5.506169
H	1.647092	1.530632	0.193521
H	1.275834	2.723894	-1.888991
H	-0.274088	-2.403093	0.393780
H	-0.258339	0.472441	0.978717
H	-1.099623	3.079934	-1.661194
H	-0.433296	2.792684	-0.064693
H	-1.351190	1.526799	-0.888826
H	-0.106040	1.840074	-3.706957
H	-0.280436	0.288759	-2.901546
H	1.295115	0.800184	-3.499561
H	3.022613	-0.148340	-1.724977
H	-0.929714	-2.790397	2.712226
H	0.580356	-1.932214	2.574119
H	-1.709068	-1.095017	-1.524301
H	-3.071101	-2.020756	2.433213
H	-4.029050	-1.063918	-2.306985
H	-5.370995	-1.981037	1.649266
H	5.801468	3.095772	-1.863347
H	7.286469	0.606790	-2.852439
H	7.858430	2.269420	-2.976537
H	6.426532	1.766782	-3.871373
H	6.217981	2.207740	0.411649
H	7.140012	0.855797	-0.268758
H	7.740174	2.506944	-0.417963
H	-1.896452	-0.804946	6.416024
H	-0.944357	0.511490	5.694448
H	-2.623863	0.258692	5.190488

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	1.727068
O2	C12	1.217048
O3	C23	1.433718
O3	C17	1.339334
O4	C27	1.424614
O4	C20	1.327653
O5	C17	1.209440
O6	C20	1.203416
N7	H31	1.008151
N7	C12	1.348508
N7	C11	1.446439
N8	H38	1.008057
N8	C9	1.438064
N8	C17	1.350188
C9	H28	1.095146
C9	C12	1.526881
C9	C10	1.548390
C10	H29	1.093634
C10	C14	1.523014
C10	C13	1.525112
C11	C15	1.528077
C11	C16	1.519085
C11	H30	1.092527
C13	H33	1.092336
C13	H32	1.090188
C13	H34	1.090928
C14	H37	1.089607
C14	H35	1.090515
C14	H36	1.091622
C15	H39	1.090910
C15	C20	1.509787
C15	H40	1.094471
C16	C18	1.393846
C16	C19	1.388625
C18	C21	1.382333
C18	H41	1.082889
C19	H42	1.082069
C19	C22	1.388467
C21	C24	1.387274
C21	H43	1.081161
C22	H44	1.081094
C22	C24	1.382020
C23	C25	1.516045
C23	H45	1.092881
C23	C26	1.517917
C25	H47	1.089954
C25	H48	1.089901
C25	H46	1.090912
C26	H49	1.088923
C26	H51	1.090630
C26	H50	1.091226
C27	H54	1.089888
C27	H52	1.086172
C27	H53	1.089871

Total SCF energy

	Value	Units
Total Energy	-1686.33486248	Eh
Nuclear Repulsion	2692.48083192	Eh
Electronic Energy	-4378.81569440	Eh
One Electron Energy	-7660.18668106	Eh
Two Electron Energy	3281.37098665	Eh
Potential Energy	-3366.72060669	Eh
Kinetic Energy	1680.38574421	Eh
Virial Ratio	2.00354033
Dispersion correction	-0.028803599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.90468	-39.96736	-0.06268
y	16.53088	-16.96492	-0.43404
z	-2.81246	4.09398	1.28152
μ [Debye]			3.44282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33486248	Eh
Final Single Point Energy	-1686.36366608
Nuclear Repulsion	2692.48083192	Eh
Dispersion correction	-0.028803599	Eh

Report data

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