Fenvalerate_CONF8_octanol

Title:	Fenvalerate_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419408
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_CONF8_octanol
Cl	-2.679033	-1.946273	1.585401
O	3.126936	0.729671	0.118248
O	2.998955	-0.152987	-1.939484
O	-2.011154	0.822483	-1.176193
N	4.002728	3.872364	0.761890
C	3.123162	-1.613162	-0.014534
C	3.707099	-2.765087	-0.840383
C	1.670096	-1.775661	0.397846
C	5.183873	-2.516753	-1.129491
C	3.531402	-4.087830	-0.104482
C	3.108543	-0.293743	-0.752257
C	0.696891	-2.153520	-0.523903
C	1.272280	-1.452028	1.689973
C	2.558583	1.973906	-0.298198
C	-0.639440	-2.223500	-0.163263
C	-0.061188	-1.509220	2.065624
C	1.124016	1.995711	0.164093
C	-1.008077	-1.893564	1.131314
C	0.154244	1.528823	-0.711306
C	0.787162	2.326016	1.471606
C	-1.153497	1.364054	-0.271672
C	3.374326	3.027722	0.303548
C	-0.524761	2.174900	1.890864
C	-1.499984	1.681902	1.035806
C	-3.367543	0.980117	-1.077744
C	-4.145327	-0.146568	-1.300962
C	-3.957113	2.216640	-0.847656
C	-5.527756	-0.034450	-1.292622
C	-5.341548	2.310794	-0.826057
C	-6.131697	1.190829	-1.047608
H	3.721854	-1.498570	0.894292
H	3.176159	-2.828205	-1.794673
H	5.354619	-1.595466	-1.688278
H	5.760202	-2.455448	-0.203351
H	5.600817	-3.332591	-1.721900
H	2.482410	-4.345320	0.043899
H	4.009478	-4.060981	0.877757
H	3.987708	-4.901640	-0.670173
H	0.969529	-2.396114	-1.543428
H	2.010666	-1.146544	2.421034
H	2.620878	2.095454	-1.383436
H	-1.382123	-2.522431	-0.890607
H	-0.352450	-1.248763	3.074200
H	0.409904	1.270246	-1.731969
H	1.534610	2.689868	2.165571
H	-0.794376	2.425277	2.908370
H	-2.509286	1.542678	1.399266
H	-3.670194	-1.100898	-1.488104
H	-3.351593	3.100818	-0.691716
H	-6.132827	-0.913968	-1.470874
H	-5.802853	3.272580	-0.642590
H	-7.210414	1.273967	-1.033802

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	1.732359
O2	C11	1.343687
O2	C14	1.429886
O3	C11	1.200554
O4	C25	1.369062
O4	C21	1.359056
N5	C22	1.148210
C6	C8	1.519166
C6	C7	1.532951
C6	C11	1.511726
C6	H31	1.094316
C7	H32	1.093870
C7	C9	1.525161
C7	C10	1.523834
C8	C13	1.390176
C8	C12	1.392669
C9	H33	1.090948
C9	H34	1.092542
C9	H35	1.091046
C10	H37	1.092736
C10	H36	1.090276
C10	H38	1.091104
C12	C15	1.385907
C12	H39	1.082873
C13	H40	1.083044
C13	C16	1.386550
C14	C22	1.462212
C14	C17	1.507372
C14	H41	1.093799
C15	H42	1.081650
C15	C18	1.385886
C16	H43	1.081618
C16	C18	1.384650
C17	C20	1.390022
C17	C19	1.387359
C19	H44	1.083502
C19	C21	1.389465
C20	H45	1.082892
C20	C23	1.385552
C21	C24	1.389453
C23	H46	1.081989
C23	C24	1.387527
C24	H47	1.081747
C25	C26	1.387153
C25	C27	1.389072
C26	H48	1.082367
C26	C28	1.386993
C27	H49	1.082932
C27	C29	1.387801
C28	C30	1.387835
C28	H50	1.082329
C29	C30	1.388431
C29	H51	1.082356
C30	H52	1.082004

Solvation input


CPCM Dielectric	-0.03051891Eh
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	-1706.65432955	Eh
Nuclear Repulsion	3071.14927197	Eh
Electronic Energy	-4777.80360152	Eh
One Electron Energy	-8436.98516250	Eh
Two Electron Energy	3659.18156097	Eh
Potential Energy	-3407.20083678	Eh
Kinetic Energy	1700.54650723	Eh
Virial Ratio	2.00359168
Dispersion correction	-0.034732683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43855	-14.50274	-1.06420
y	-12.73707	11.53602	-1.20106
z	-5.28532	5.66368	0.37836
μ [Debye]			4.19065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65432955	Eh
Final Single Point Energy	-1706.68906224
CPCM Dielectric	-0.03051891	Eh
Nuclear Repulsion	3071.14927197	Eh
Dispersion correction	-0.034732683	Eh

Report data

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