Fenvalerate_CONF113_octanol

Title:	Fenvalerate_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459727
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_CONF113_octanol
Cl	5.238747	-4.751216	2.626829
O	1.278002	0.224544	0.326686
O	1.808104	0.157157	-1.839475
O	-3.244396	2.593388	0.210080
N	1.826253	2.228524	2.875972
C	1.130802	-1.880763	-0.729827
C	-0.325296	-2.125915	-0.275726
C	2.164430	-2.570430	0.135958
C	-1.306922	-1.423982	-1.208366
C	-0.616352	-3.620684	-0.230820
C	1.447323	-0.406389	-0.841807
C	2.195354	-2.422385	1.521496
C	3.105582	-3.403777	-0.459043
C	1.500953	1.629298	0.353658
C	3.137712	-3.087281	2.289593
C	4.055486	-4.078039	0.294630
C	0.341229	2.396228	-0.233058
C	4.063155	-3.911973	1.668633
C	-0.945919	2.148384	0.230166
C	0.560657	3.319587	-1.243308
C	-2.012803	2.841224	-0.319182
C	1.678660	1.952634	1.771138
C	-0.516629	4.014062	-1.776286
C	-1.804031	3.785145	-1.320246
C	-4.353273	2.571721	-0.592734
C	-5.516810	3.119624	-0.072401
C	-4.347540	1.976716	-1.848591
C	-6.686148	3.071405	-0.817744
C	-5.521745	1.947712	-2.587348
C	-6.693151	2.493019	-2.079432
H	1.228798	-2.274763	-1.745248
H	-0.456501	-1.722349	0.732621
H	-1.179821	-0.339469	-1.224633
H	-1.203255	-1.785137	-2.234170
H	-2.333863	-1.614837	-0.893530
H	0.019980	-4.147383	0.480707
H	-0.473018	-4.081732	-1.211112
H	-1.650808	-3.796677	0.068019
H	1.475156	-1.794192	2.028766
H	3.099486	-3.539990	-1.533633
H	2.430392	1.892624	-0.161304
H	3.144467	-2.962458	3.364080
H	4.773755	-4.725623	-0.189885
H	-1.129431	1.424657	1.016350
H	1.562844	3.499986	-1.610425
H	-0.352987	4.743728	-2.558123
H	-2.632473	4.341403	-1.740059
H	-5.506044	3.574271	0.910324
H	-3.444242	1.534874	-2.250895
H	-7.593621	3.496705	-0.409025
H	-5.517837	1.486975	-3.566774
H	-7.604897	2.463571	-2.661259

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	1.733345
O2	C14	1.422592
O2	C11	1.338702
O3	C11	1.201286
O4	C25	1.369156
O4	C21	1.363218
N5	C22	1.148284
C6	C7	1.544839
C6	C11	1.512119
C6	C8	1.514467
C6	H31	1.093581
C7	H32	1.094004
C7	C10	1.523504
C7	C9	1.525161
C8	C13	1.390777
C8	C12	1.393768
C9	H35	1.090942
C9	H33	1.092057
C9	H34	1.092453
C10	H37	1.092741
C10	H38	1.091044
C10	H36	1.090230
C12	C15	1.385676
C12	H39	1.081959
C13	C16	1.387433
C13	H40	1.083206
C14	H41	1.094707
C14	C22	1.464710
C14	C17	1.509098
C15	H42	1.081734
C15	C18	1.386417
C16	H43	1.081679
C16	C18	1.384023
C17	C20	1.386126
C17	C19	1.390235
C19	C21	1.385659
C19	H44	1.084224
C20	H45	1.082450
C20	C23	1.388130
C21	C24	1.391654
C23	H46	1.081878
C23	C24	1.384839
C24	H47	1.082581
C25	C26	1.387358
C25	C27	1.389691
C26	H48	1.082852
C26	C28	1.387520
C27	H49	1.083061
C27	C29	1.387574
C28	C30	1.387961
C28	H50	1.082330
C29	H51	1.082390
C29	C30	1.388355
C30	H52	1.081975

Solvation input


CPCM Dielectric	-0.03266631Eh
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	-1706.65699008	Eh
Nuclear Repulsion	2861.77783022	Eh
Electronic Energy	-4568.43482030	Eh
One Electron Energy	-8017.68247063	Eh
Two Electron Energy	3449.24765033	Eh
Potential Energy	-3407.19134097	Eh
Kinetic Energy	1700.53435089	Eh
Virial Ratio	2.00360042
Dispersion correction	-0.028958528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.01181	27.41662	-1.59519
y	2.09296	-2.14130	-0.04834
z	-17.80656	15.75843	-2.04813
μ [Debye]			6.59978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65699008	Eh
Final Single Point Energy	-1706.68594861
CPCM Dielectric	-0.03266631	Eh
Nuclear Repulsion	2861.77783022	Eh
Dispersion correction	-0.028958528	Eh

Report data

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