Fenvalerate_CONF31_octanol

Title:	Fenvalerate_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459747
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_CONF31_octanol
Cl	-2.672352	-2.465850	-2.133301
O	2.223656	0.662477	1.244990
O	3.771631	0.262795	-0.317205
O	-2.427765	1.270215	-0.822594
N	1.474986	3.372272	2.992504
C	2.576111	-1.585529	0.713402
C	3.694227	-2.601888	0.396463
C	1.265604	-1.811882	-0.016783
C	3.377652	-3.927459	1.080551
C	3.973695	-2.837597	-1.082590
C	2.964633	-0.148880	0.470066
C	1.094875	-1.431250	-1.347197
C	0.186075	-2.385524	0.647464
C	2.126969	2.026327	0.850828
C	-0.112199	-1.623175	-2.000172
C	-1.027935	-2.591748	0.007697
C	1.074368	2.170863	-0.221741
C	-1.164865	-2.208561	-1.316126
C	-0.197598	1.660115	0.018276
C	1.389434	2.751905	-1.439343
C	-1.167435	1.763566	-0.966392
C	1.759817	2.763846	2.060801
C	0.411018	2.834089	-2.422532
C	-0.864578	2.350072	-2.191842
C	-2.996715	1.146597	0.418388
C	-2.954004	2.172578	1.355078
C	-3.681699	-0.028916	0.687058
C	-3.585249	1.998671	2.577874
C	-4.320803	-0.183331	1.909140
C	-4.267360	0.822937	2.862855
H	2.364492	-1.671017	1.783691
H	4.605830	-2.203805	0.854608
H	2.472543	-4.384573	0.674195
H	4.193311	-4.637769	0.935018
H	3.235633	-3.805882	2.156243
H	3.131681	-3.319759	-1.582414
H	4.831903	-3.504161	-1.186993
H	4.210112	-1.922876	-1.623897
H	1.902062	-0.967263	-1.899065
H	0.286549	-2.677113	1.685827
H	3.088080	2.419609	0.505709
H	-0.224419	-1.315250	-3.031062
H	-1.852842	-3.043216	0.542329
H	-0.423036	1.185071	0.965711
H	2.384957	3.135498	-1.621762
H	0.643774	3.284343	-3.378459
H	-1.627480	2.420958	-2.957118
H	-2.436317	3.099474	1.141389
H	-3.725704	-0.811390	-0.059444
H	-3.546407	2.795031	3.309993
H	-4.855698	-1.101510	2.115012
H	-4.757616	0.695478	3.818994

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	1.733923
O2	C11	1.344565
O2	C14	1.422954
O3	C11	1.200216
O4	C25	1.370774
O4	C21	1.361068
N5	C22	1.148643
C6	C11	1.508019
C6	H31	1.094353
C6	C7	1.543897
C6	C8	1.517180
C7	C10	1.523568
C7	C9	1.524905
C7	H32	1.095165
C8	C12	1.394285
C8	C13	1.391284
C9	H33	1.092383
C9	H34	1.091339
C9	H35	1.091817
C10	H38	1.088862
C10	H37	1.091663
C10	H36	1.091463
C12	H39	1.082309
C12	C15	1.385727
C13	H40	1.083198
C13	C16	1.387678
C14	H41	1.094309
C14	C22	1.463820
C14	C17	1.509723
C15	H42	1.081733
C15	C18	1.385172
C16	H43	1.081724
C16	C18	1.384951
C17	C20	1.385435
C17	C19	1.391535
C19	C21	1.385950
C19	H44	1.083569
C20	H45	1.082352
C20	C23	1.389501
C21	C24	1.391919
C23	H46	1.081989
C23	C24	1.383704
C24	H47	1.082909
C25	C26	1.389910
C25	C27	1.386801
C26	H48	1.082958
C26	C28	1.387063
C27	C29	1.387726
C27	H49	1.082343
C28	C30	1.388827
C28	H50	1.082449
C29	C30	1.387445
C29	H51	1.082381
C30	H52	1.082034

Solvation input


CPCM Dielectric	-0.03037394Eh
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	-1706.65363441	Eh
Nuclear Repulsion	3095.93129818	Eh
Electronic Energy	-4802.58493259	Eh
One Electron Energy	-8486.69219541	Eh
Two Electron Energy	3684.10726281	Eh
Potential Energy	-3407.18928909	Eh
Kinetic Energy	1700.53565468	Eh
Virial Ratio	2.00359768
Dispersion correction	-0.034355060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.07443	-16.61259	0.46184
y	-11.57464	10.61998	-0.95466
z	5.47634	-5.79883	-0.32249
μ [Debye]			2.81747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65363441	Eh
Final Single Point Energy	-1706.68798947
CPCM Dielectric	-0.03037394	Eh
Nuclear Repulsion	3095.93129818	Eh
Dispersion correction	-0.034355060	Eh

Report data

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