valifenalate_CONF9_gas

Title:	valifenalate_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398589
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_CONF9_gas
Cl	-6.540393	0.833672	-0.822611
O	1.259321	-2.499929	0.482267
O	3.125552	2.034631	-0.512976
O	0.770137	-1.286980	3.329739
O	1.207470	1.478520	-1.557429
O	1.886509	0.214950	2.104708
N	-0.095224	-0.862370	-0.298617
N	2.758739	-0.087965	-0.992282
C	1.995253	-1.233224	-1.447071
C	2.912715	-2.384763	-1.859076
C	-0.999854	-0.845133	0.828300
C	1.019467	-1.625707	-0.327105
C	3.954418	-1.923432	-2.873934
C	2.092337	-3.534899	-2.436729
C	-0.508312	0.102050	1.944953
C	-2.382963	-0.431271	0.388523
C	2.268018	1.172590	-1.047950
C	-2.593048	0.763244	-0.295086
C	-3.483538	-1.221807	0.689913
C	0.853563	-0.292533	2.455056
C	-3.865570	1.155659	-0.673986
C	-4.765322	-0.840482	0.324170
C	2.721571	3.406166	-0.381658
C	-4.948549	0.349235	-0.358892
C	4.000152	4.210346	-0.260654
C	1.814565	3.577753	0.823625
C	1.993839	-1.876767	3.748515
H	1.429944	-0.914662	-2.327913
H	3.425426	-2.751342	-0.963568
H	-1.043683	-1.859136	1.228663
H	-0.121333	-0.077499	-0.934625
H	3.479244	-1.531721	-3.776185
H	4.585382	-2.760691	-3.174415
H	4.607311	-1.143827	-2.484277
H	1.549736	-3.218172	-3.330739
H	1.372971	-3.931635	-1.723015
H	2.745685	-4.357376	-2.729133
H	3.500358	-0.260393	-0.331384
H	-0.453353	1.121044	1.559851
H	-1.236717	0.086116	2.757770
H	-1.759842	1.411757	-0.544819
H	-3.343655	-2.156373	1.219209
H	-4.014541	2.083314	-1.208966
H	-5.612867	-1.466982	0.564940
H	2.188464	3.708092	-1.286609
H	3.763637	5.272655	-0.202354
H	4.648559	4.059394	-1.123448
H	4.556183	3.941443	0.638551
H	2.299170	3.221590	1.732478
H	1.568803	4.631975	0.954912
H	0.879442	3.034179	0.700077
H	2.627158	-1.162261	4.275573
H	1.720662	-2.684195	4.422675
H	2.539618	-2.283830	2.898111

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	1.727334
O2	C12	1.215268
O3	C23	1.435811
O3	C17	1.328411
O4	C20	1.327010
O4	C27	1.421502
O5	C17	1.215699
O6	C20	1.203021
N7	C12	1.351307
N7	C11	1.445197
N7	H31	1.010550
N8	H38	1.008224
N8	C17	1.353848
N8	C9	1.449608
C9	C10	1.528897
C9	H28	1.094047
C9	C12	1.536400
C10	H29	1.095074
C10	C13	1.525748
C10	C14	1.526275
C11	C16	1.509197
C11	H30	1.091061
C11	C15	1.544566
C13	H34	1.088984
C13	H33	1.090599
C13	H32	1.092376
C14	H37	1.090336
C14	H36	1.088244
C14	H35	1.092697
C15	H39	1.090721
C15	H40	1.091558
C15	C20	1.506852
C16	C18	1.392237
C16	C19	1.388182
C18	H41	1.084974
C18	C21	1.384510
C19	H42	1.083114
C19	C22	1.386415
C21	C24	1.386523
C21	H43	1.081175
C22	H44	1.081113
C22	C24	1.384042
C23	C25	1.515294
C23	H45	1.092840
C23	C26	1.518160
C25	H46	1.089880
C25	H48	1.090894
C25	H47	1.089785
C26	H50	1.090422
C26	H49	1.089820
C26	H51	1.088665
C27	H54	1.089386
C27	H53	1.086765
C27	H52	1.090597

Total SCF energy

	Value	Units
Total Energy	-1686.33522734	Eh
Nuclear Repulsion	2822.03268228	Eh
Electronic Energy	-4508.36790962	Eh
One Electron Energy	-7919.81337403	Eh
Two Electron Energy	3411.44546441	Eh
Potential Energy	-3366.72824361	Eh
Kinetic Energy	1680.39301628	Eh
Virial Ratio	2.00353620
Dispersion correction	-0.031434348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.68410	-42.14915	0.53495
y	-0.97089	1.16483	0.19394
z	-1.95590	2.39144	0.43554
μ [Debye]			1.82139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33522734	Eh
Final Single Point Energy	-1686.36666168
Nuclear Repulsion	2822.03268228	Eh
Dispersion correction	-0.031434348	Eh

Report data

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