Fenvalerate_CONF12_octanol

Title:	Fenvalerate_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459728
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF12_octanol
Cl	-1.158930	-2.040628	4.150171
O	2.631888	0.774018	-0.520006
O	1.248007	-0.074011	-2.058606
O	-2.915034	2.034913	-0.092733
N	3.686899	3.784836	0.316443
C	2.495662	-1.568306	-0.619711
C	2.449761	-2.711895	-1.640056
C	1.583411	-1.752023	0.579561
C	3.444035	-2.460008	-2.768477
C	2.757212	-4.038065	-0.954933
C	2.063310	-0.238876	-1.192070
C	2.090162	-1.670848	1.870907
C	0.213067	-1.937972	0.410614
C	1.967248	2.036702	-0.579898
C	1.257049	-1.771672	2.975965
C	-0.633699	-2.037192	1.502486
C	0.722709	1.984935	0.272934
C	-0.102112	-1.947421	2.779977
C	-0.521088	2.084262	-0.330215
C	0.830370	1.734855	1.638004
C	-1.664973	1.913962	0.441092
C	2.938916	3.006124	-0.074281
C	-0.318677	1.582690	2.394682
C	-1.570407	1.658230	1.799904
C	-3.214147	1.442886	-1.289257
C	-2.681105	0.217834	-1.672760
C	-4.133275	2.098965	-2.096697
C	-3.076580	-0.343067	-2.879064
C	-4.525310	1.520649	-3.294807
C	-3.996826	0.300701	-3.694848
H	3.521986	-1.472591	-0.252151
H	1.443819	-2.768318	-2.066653
H	4.465289	-2.400719	-2.384293
H	3.414510	-3.273490	-3.494957
H	3.240101	-1.536931	-3.313004
H	3.733550	-4.013395	-0.464560
H	2.777289	-4.848733	-1.684827
H	2.013313	-4.298606	-0.201340
H	3.151856	-1.521658	2.024838
H	-0.213514	-2.006433	-0.582688
H	1.726775	2.318648	-1.609503
H	1.667787	-1.702678	3.974341
H	-1.696215	-2.176423	1.353978
H	-0.594734	2.284752	-1.392232
H	1.801062	1.655142	2.111832
H	-0.243899	1.386018	3.455818
H	-2.469443	1.524062	2.388113
H	-1.971209	-0.303718	-1.042581
H	-4.541293	3.052210	-1.784152
H	-2.661625	-1.297501	-3.176642
H	-5.244257	2.033666	-3.920523
H	-4.300669	-0.145506	-4.632532

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	C18	1.732912
O2	C11	1.341978
O2	C14	1.428182
O3	C11	1.201159
O4	C25	1.368077
O4	C21	1.364643
N5	C22	1.148275
C6	C11	1.510598
C6	H31	1.094350
C6	C8	1.517962
C6	C7	1.533299
C7	C10	1.524023
C7	H32	1.094115
C7	C9	1.524914
C8	C12	1.389590
C8	C13	1.393184
C9	H34	1.091054
C9	H33	1.092736
C9	H35	1.090949
C10	H36	1.092845
C10	H38	1.090491
C10	H37	1.091023
C12	H39	1.083119
C12	C15	1.387586
C13	H40	1.083193
C13	C16	1.385295
C14	H41	1.094261
C14	C22	1.462726
C14	C17	1.509596
C15	H42	1.081767
C15	C18	1.384420
C16	H43	1.081841
C16	C18	1.386588
C17	C20	1.391958
C17	C19	1.385888
C19	H44	1.083282
C19	C21	1.390104
C20	H45	1.083102
C20	C23	1.384205
C21	C24	1.385897
C23	C24	1.387910
C23	H46	1.081795
C24	H47	1.082708
C25	C27	1.388235
C25	C26	1.389950
C26	H48	1.083095
C26	C28	1.387869
C27	H49	1.082977
C27	C29	1.386942
C28	C30	1.388090
C28	H50	1.082444
C29	H51	1.082401
C29	C30	1.388381
C30	H52	1.081976

Solvation input


CPCM Dielectric	-0.03181915Eh
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	-1706.65601222	Eh
Nuclear Repulsion	3064.35233257	Eh
Electronic Energy	-4771.00834480	Eh
One Electron Energy	-8422.94940137	Eh
Two Electron Energy	3651.94105658	Eh
Potential Energy	-3407.20052658	Eh
Kinetic Energy	1700.54451435	Eh
Virial Ratio	2.00359385
Dispersion correction	-0.034127049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.33582	-9.47082	-0.13500
y	-15.22971	13.58558	-1.64413
z	-21.95543	21.33646	-0.61897
μ [Debye]			4.47854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65601222	Eh
Final Single Point Energy	-1706.69013927
CPCM Dielectric	-0.03181915	Eh
Nuclear Repulsion	3064.35233257	Eh
Dispersion correction	-0.034127049	Eh

Report data

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