valifenalate_CONF389_gas

Title:	valifenalate_CONF389_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398616
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_CONF389_gas
Cl	-6.292825	-2.217001	-0.990047
O	1.284233	-1.546423	-0.699164
O	5.244263	0.786255	-1.304100
O	-2.286748	0.323305	4.126958
O	3.876655	2.557049	-0.981436
O	-1.524228	1.448653	2.361090
N	-0.005586	-0.112645	0.481278
N	3.071849	0.440472	-1.136509
C	1.683039	0.795229	-1.008086
C	1.058093	1.239683	-2.350796
C	-0.769876	-1.129028	1.160931
C	0.972554	-0.410045	-0.401051
C	-0.385560	1.700965	-2.184159
C	1.169561	0.185059	-3.444079
C	-0.862606	-0.844848	2.666949
C	-2.144114	-1.371815	0.570117
C	4.051519	1.369846	-1.128601
C	-2.913594	-0.356635	0.013990
C	-2.681857	-2.652982	0.625414
C	-1.589756	0.432339	3.006828
C	-4.188303	-0.610969	-0.468334
C	-3.954005	-2.924004	0.150567
C	6.408530	1.622576	-1.290665
C	-4.703612	-1.894172	-0.393774
C	7.477418	0.871365	-2.059379
C	6.830968	1.924231	0.136306
C	-2.985602	1.482894	4.570860
H	1.614261	1.644979	-0.321713
H	1.650726	2.108824	-2.652259
H	-0.201649	-2.054940	1.054492
H	-0.191970	0.849376	0.715656
H	-0.492054	2.430854	-1.378032
H	-1.058647	0.866819	-1.980439
H	-0.736417	2.181040	-3.097914
H	0.826200	0.597703	-4.393618
H	0.563167	-0.695254	-3.229232
H	2.198337	-0.143667	-3.588484
H	3.295189	-0.530518	-1.288116
H	-1.341020	-1.687566	3.166000
H	0.149884	-0.768809	3.077417
H	-2.526866	0.650822	-0.053420
H	-2.093311	-3.464899	1.036896
H	-4.776348	0.186921	-0.900240
H	-4.354653	-3.927136	0.194196
H	6.180161	2.560200	-1.803912
H	8.388901	1.467169	-2.105895
H	7.161574	0.663584	-3.081549
H	7.721790	-0.076290	-1.577576
H	7.050688	1.004915	0.681575
H	7.733782	2.535968	0.136086
H	6.059780	2.474561	0.672852
H	-3.732358	1.798654	3.842811
H	-3.477627	1.196771	5.495908
H	-2.305167	2.312912	4.760215

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	1.727819
O2	C12	1.215471
O3	C17	1.339409
O3	C23	1.433573
O4	C20	1.323774
O4	C27	1.424813
O5	C17	1.209002
O6	C20	1.205888
N7	C12	1.350448
N7	C11	1.441909
N7	H31	1.007550
N8	C9	1.439145
N8	H38	1.007813
N8	C17	1.350390
C9	C12	1.525112
C9	C10	1.546275
C9	H28	1.094492
C10	H29	1.094303
C10	C14	1.523130
C10	C13	1.524691
C11	C16	1.515433
C11	C15	1.535398
C11	H30	1.091570
C13	H32	1.092666
C13	H33	1.091030
C13	H34	1.090193
C14	H37	1.089630
C14	H35	1.090778
C14	H36	1.090332
C15	H39	1.090003
C15	C20	1.508467
C15	H40	1.095172
C16	C19	1.390545
C16	C18	1.389952
C18	C21	1.386436
C18	H41	1.081236
C19	H42	1.083934
C19	C22	1.384664
C21	H43	1.081188
C21	C24	1.384815
C22	H44	1.081062
C22	C24	1.385197
C23	C25	1.515837
C23	H45	1.093030
C23	C26	1.518452
C25	H46	1.089930
C25	H47	1.089845
C25	H48	1.090826
C26	H50	1.090548
C26	H49	1.091209
C26	H51	1.088796
C27	H54	1.089852
C27	H52	1.089681
C27	H53	1.086126

Total SCF energy

	Value	Units
Total Energy	-1686.33552351	Eh
Nuclear Repulsion	2686.53315831	Eh
Electronic Energy	-4372.86868182	Eh
One Electron Energy	-7648.45501968	Eh
Two Electron Energy	3275.58633786	Eh
Potential Energy	-3366.73524287	Eh
Kinetic Energy	1680.39971936	Eh
Virial Ratio	2.00353238
Dispersion correction	-0.028286254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.49452	-40.76718	-0.27266
y	16.90753	-16.91257	-0.00505
z	-3.81559	5.19204	1.37645
μ [Debye]			3.56666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33552351	Eh
Final Single Point Energy	-1686.36380976
Nuclear Repulsion	2686.53315831	Eh
Dispersion correction	-0.028286254	Eh

Report data

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