Fenvalerate_CONF23_octanol

Title:	Fenvalerate_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412619
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF23_octanol
Cl	-2.570594	-2.467087	-1.561419
O	2.774307	0.633575	0.802913
O	3.961930	0.002891	-0.991125
O	-2.244203	2.405624	0.969698
N	2.938024	3.625030	2.218231
C	3.042223	-1.672972	0.492403
C	4.073060	-2.720355	0.052835
C	1.635698	-1.919791	-0.023248
C	5.435271	-2.429538	0.673490
C	3.605254	-4.115237	0.450198
C	3.359234	-0.277595	0.008674
C	1.386749	-2.034079	-1.388975
C	0.561874	-1.977870	0.856760
C	2.532036	1.936760	0.268523
C	0.098190	-2.207033	-1.867898
C	-0.734380	-2.154965	0.395071
C	1.122034	1.972506	-0.265710
C	-0.954354	-2.262457	-0.967941
C	0.044484	2.174904	0.586184
C	0.906995	1.674448	-1.606140
C	-1.249448	2.107015	0.089370
C	2.754758	2.874972	1.368389
C	-0.391924	1.589129	-2.084532
C	-1.476638	1.808068	-1.249407
C	-3.484441	1.835117	0.870787
C	-3.659005	0.484670	0.597823
C	-4.574942	2.653208	1.129541
C	-4.942131	-0.041814	0.578218
C	-5.851656	2.109836	1.121627
C	-6.042190	0.763610	0.841860
H	3.004028	-1.660309	1.586107
H	4.171868	-2.686243	-1.036221
H	6.168617	-3.170045	0.350813
H	5.826322	-1.449758	0.396679
H	5.384711	-2.471881	1.764117
H	3.451381	-4.187976	1.529742
H	4.352075	-4.860933	0.173792
H	2.671321	-4.395337	-0.038102
H	2.200034	-1.982499	-2.102362
H	0.731670	-1.886054	1.922382
H	3.249733	2.182670	-0.519430
H	-0.078565	-2.290117	-2.931867
H	-1.557423	-2.206570	1.095372
H	0.192595	2.399200	1.636499
H	1.743588	1.507453	-2.272122
H	-0.566034	1.357717	-3.127084
H	-2.481519	1.755628	-1.648012
H	-2.806455	-0.154403	0.408450
H	-4.422350	3.703380	1.345424
H	-5.077832	-1.093811	0.362309
H	-6.700662	2.747449	1.331870
H	-7.039817	0.344916	0.830989

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	1.733875
O2	C14	1.429181
O2	C11	1.342828
O3	C11	1.200630
O4	C21	1.361500
O4	C25	1.368741
N5	C22	1.148218
C6	H31	1.094444
C6	C11	1.510486
C6	C7	1.533902
C6	C8	1.518265
C7	H32	1.094061
C7	C10	1.523954
C7	C9	1.524928
C8	C12	1.392928
C8	C13	1.389563
C9	H35	1.092619
C9	H33	1.090994
C9	H34	1.090648
C10	H37	1.090965
C10	H36	1.092878
C10	H38	1.090470
C12	H39	1.083058
C12	C15	1.385520
C13	H40	1.082964
C13	C16	1.387369
C14	C22	1.462721
C14	H41	1.093815
C14	C17	1.508240
C15	H42	1.081746
C15	C18	1.385945
C16	C18	1.384827
C16	H43	1.081889
C17	C20	1.389904
C17	C19	1.388453
C19	C21	1.387693
C19	H44	1.084162
C20	H45	1.082269
C20	C23	1.386841
C21	C24	1.390435
C23	H46	1.082026
C23	C24	1.386352
C24	H47	1.082322
C25	C27	1.387595
C25	C26	1.388772
C26	H48	1.082182
C26	C28	1.387077
C27	H49	1.082936
C27	C29	1.387557
C28	C30	1.388649
C28	H50	1.082464
C29	H51	1.082388
C29	C30	1.388127
C30	H52	1.081981

Solvation input


CPCM Dielectric	-0.03035493Eh
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	-1706.65532297	Eh
Nuclear Repulsion	3026.79296880	Eh
Electronic Energy	-4733.44829177	Eh
One Electron Energy	-8347.84320113	Eh
Two Electron Energy	3614.39490936	Eh
Potential Energy	-3407.19221260	Eh
Kinetic Energy	1700.53688962	Eh
Virial Ratio	2.00359794
Dispersion correction	-0.033061720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.14874	-15.74937	-0.60063
y	-13.76493	12.08522	-1.67971
z	3.09358	-4.03441	-0.94083
μ [Debye]			5.12621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65532297	Eh
Final Single Point Energy	-1706.68838469
CPCM Dielectric	-0.03035493	Eh
Nuclear Repulsion	3026.7929688	Eh
Dispersion correction	-0.033061720	Eh

Report data

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