valifenalate_CONF37_octanol

Title:	valifenalate_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398571
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_CONF37_octanol
Cl	-6.747809	0.451879	-0.821623
O	1.281125	-2.339099	0.539232
O	3.470054	1.860219	-0.309628
O	1.632836	0.287524	2.169742
O	1.440364	1.640533	-1.270478
O	0.647764	-1.201107	3.509770
N	-0.202015	-0.841671	-0.272021
N	2.812184	-0.143618	-0.966108
C	1.884414	-1.138536	-1.465054
C	2.624815	-2.351125	-2.033198
C	-1.121407	-0.897289	0.847762
C	0.955286	-1.518535	-0.308050
C	3.595441	-1.933246	-3.131682
C	1.627877	-3.371434	-2.572118
C	-0.705484	0.059698	1.982993
C	-2.522803	-0.566089	0.393474
C	2.483794	1.160558	-0.867465
C	-3.567122	-1.444690	0.653475
C	-2.807268	0.634840	-0.251264
C	0.579692	-0.364017	2.643931
C	-4.869846	-1.141380	0.284863
C	-4.101062	0.950869	-0.633456
C	3.299615	3.282191	-0.124226
C	-5.125288	0.057874	-0.358069
C	4.693800	3.869910	-0.086332
C	2.519358	3.563077	1.144386
C	2.914962	-0.082234	2.675880
H	1.305105	-0.687323	-2.274827
H	3.195565	-2.817965	-1.223464
H	-1.118502	-1.917978	1.233437
H	-0.334177	-0.108124	-0.953194
H	4.089354	-2.810226	-3.552915
H	4.378319	-1.266888	-2.769650
H	3.075547	-1.424895	-3.947274
H	2.153316	-4.237332	-2.976904
H	1.026914	-2.946039	-3.379244
H	0.945340	-3.742047	-1.806790
H	3.649338	-0.469732	-0.504019
H	-0.628882	1.075185	1.591237
H	-1.487264	0.047318	2.743704
H	-3.369266	-2.383576	1.156033
H	-2.021118	1.351705	-0.460887
H	-5.670185	-1.837105	0.497998
H	-4.304526	1.887456	-1.134923
H	2.762658	3.689789	-0.983447
H	4.630784	4.952462	0.024503
H	5.240021	3.664078	-1.007561
H	5.272771	3.482025	0.753615
H	3.037364	3.177548	2.024480
H	2.409819	4.640935	1.270534
H	1.517099	3.136854	1.115135
H	3.140580	-1.128064	2.466018
H	3.636589	0.549147	2.166309
H	2.985947	0.093113	3.749622

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	1.732829
O2	C12	1.223676
O3	C23	1.444101
O3	C17	1.331697
O4	C27	1.427145
O4	C20	1.326074
O5	C17	1.217186
O6	C20	1.206247
N7	C12	1.341189
N7	C11	1.449927
N7	H31	1.009730
N8	C9	1.448988
N8	H38	1.010299
N8	C17	1.348497
C9	C10	1.530148
C9	C12	1.531776
C9	H28	1.093126
C10	C14	1.524910
C10	C13	1.524272
C10	H29	1.095155
C11	C16	1.509961
C11	H30	1.091128
C11	C15	1.541936
C13	H33	1.089953
C13	H32	1.091092
C13	H34	1.092658
C14	H35	1.090742
C14	H36	1.092506
C14	H37	1.090384
C15	H39	1.091125
C15	H40	1.090878
C15	C20	1.506005
C16	C19	1.392422
C16	C18	1.389296
C18	H41	1.083152
C18	C21	1.387430
C19	H42	1.084375
C19	C22	1.385586
C21	H43	1.081666
C21	C24	1.384494
C22	C24	1.386476
C22	H44	1.081694
C23	H45	1.092117
C23	C25	1.513473
C23	C26	1.515610
C25	H46	1.090034
C25	H47	1.090590
C25	H48	1.091409
C26	H49	1.091571
C26	H50	1.090729
C26	H51	1.089516
C27	H52	1.090278
C27	H54	1.090279
C27	H53	1.085841

Solvation input


CPCM Dielectric	-0.04429481Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1686.36645150	Eh
Nuclear Repulsion	2815.87126996	Eh
Electronic Energy	-4502.23772147	Eh
One Electron Energy	-7907.33559102	Eh
Two Electron Energy	3405.09786956	Eh
Potential Energy	-3366.67337174	Eh
Kinetic Energy	1680.30692024	Eh
Virial Ratio	2.00360621
Dispersion correction	-0.032185871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.20906	-44.87420	1.33487
y	3.39286	-1.91995	1.47292
z	-5.06098	4.06330	-0.99769
μ [Debye]			5.65328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.3664515	Eh
Final Single Point Energy	-1686.39863738
CPCM Dielectric	-0.04429481	Eh
Nuclear Repulsion	2815.87126996	Eh
Dispersion correction	-0.032185871	Eh

Report data

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