valifenalate_CONF8_gas

Title:	valifenalate_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398591
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_CONF8_gas
Cl	-6.554869	0.797692	-0.832399
O	1.255533	-2.499837	0.481059
O	3.134492	2.035776	-0.512008
O	0.756386	-1.282372	3.333981
O	1.212777	1.483337	-1.553342
O	1.870598	0.219100	2.106338
N	-0.096863	-0.860621	-0.300684
N	2.760935	-0.086477	-0.985659
C	1.997013	-1.229951	-1.444012
C	2.915298	-2.380599	-1.857091
C	-1.005812	-0.849271	0.822870
C	1.018343	-1.623954	-0.327279
C	3.954716	-1.916540	-2.873059
C	2.097110	-3.532593	-2.433736
C	-0.523487	0.098805	1.942703
C	-2.390484	-0.443488	0.380028
C	2.273559	1.175498	-1.044794
C	-2.607360	0.750483	-0.302259
C	-3.486575	-1.241385	0.678715
C	0.838449	-0.290052	2.456657
C	-3.881985	1.135443	-0.681832
C	-4.770353	-0.867690	0.312321
C	2.735177	3.408485	-0.379036
C	-4.960354	0.321987	-0.368745
C	4.016748	4.208517	-0.261845
C	1.832134	3.582036	0.828715
C	1.980635	-1.864683	3.760967
H	1.433589	-0.908706	-2.325073
H	3.430129	-2.746132	-0.962397
H	-1.044750	-1.864241	1.221462
H	-0.118414	-0.070895	-0.931992
H	4.589379	-2.751438	-3.171906
H	4.603537	-1.133072	-2.484619
H	3.477315	-1.528964	-3.775807
H	1.549471	-3.216443	-3.324782
H	1.382616	-3.933529	-1.717620
H	2.753085	-4.351334	-2.730596
H	3.495704	-0.260688	-0.317425
H	-0.472329	1.118735	1.559339
H	-1.254651	0.077720	2.752815
H	-1.778087	1.404664	-0.549995
H	-3.341260	-2.175770	1.206599
H	-4.036321	2.062908	-1.215449
H	-5.614088	-1.499925	0.551179
H	2.200136	3.711993	-1.282417
H	4.579007	3.930525	0.630462
H	3.783626	5.270959	-0.193047
H	4.657603	4.062725	-1.131034
H	2.321200	3.231165	1.737317
H	1.583439	4.636181	0.956065
H	0.898479	3.034551	0.710408
H	2.525721	-2.284107	2.916118
H	2.613380	-1.141862	4.276622
H	1.708484	-2.661994	4.447374

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	1.727353
O2	C12	1.215253
O3	C23	1.435780
O3	C17	1.328588
O4	C20	1.327076
O4	C27	1.421333
O5	C17	1.215995
O6	C20	1.203034
N7	C12	1.351691
N7	C11	1.445230
N7	H31	1.011277
N8	H38	1.008351
N8	C17	1.354110
N8	C9	1.449551
C9	C10	1.529010
C9	H28	1.094035
C9	C12	1.536270
C10	H29	1.095054
C10	C13	1.525756
C10	C14	1.526120
C11	C16	1.509333
C11	H30	1.091126
C11	C15	1.544510
C13	H33	1.088888
C13	H32	1.090487
C13	H34	1.092282
C14	H37	1.090305
C14	H36	1.088151
C14	H35	1.092622
C15	H39	1.090799
C15	H40	1.091479
C15	C20	1.506728
C16	C18	1.392163
C16	C19	1.388261
C18	H41	1.084905
C18	C21	1.384536
C19	H42	1.082984
C19	C22	1.386354
C21	C24	1.386584
C21	H43	1.081091
C22	H44	1.081047
C22	C24	1.383937
C23	C25	1.515325
C23	H45	1.092924
C23	C26	1.517982
C25	H47	1.089891
C25	H46	1.090700
C25	H48	1.089697
C26	H50	1.090545
C26	H49	1.089887
C26	H51	1.088783
C27	H52	1.089406
C27	H54	1.086704
C27	H53	1.090292

Total SCF energy

	Value	Units
Total Energy	-1686.33530567	Eh
Nuclear Repulsion	2820.49516979	Eh
Electronic Energy	-4506.83047546	Eh
One Electron Energy	-7916.74110974	Eh
Two Electron Energy	3409.91063427	Eh
Potential Energy	-3366.72558375	Eh
Kinetic Energy	1680.39027808	Eh
Virial Ratio	2.00353789
Dispersion correction	-0.031379304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.80689	-42.26921	0.53768
y	-0.79872	0.99839	0.19967
z	-1.87666	2.32347	0.44681
μ [Debye]			1.84803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33530567	Eh
Final Single Point Energy	-1686.36668498
Nuclear Repulsion	2820.49516979	Eh
Dispersion correction	-0.031379304	Eh

Report data

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