Fenvalerate_CONF19_octanol

Title:	Fenvalerate_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459738
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_CONF19_octanol
Cl	-2.606004	-3.159029	0.079411
O	2.842917	0.708832	0.838189
O	3.413541	0.375652	-1.294976
O	-2.198772	0.693671	0.267182
N	2.269464	3.282357	2.819868
C	3.196249	-1.521118	0.198642
C	4.113097	-2.386093	-0.678665
C	1.735523	-1.930729	0.162589
C	5.570241	-1.967292	-0.507744
C	3.949287	-3.860149	-0.325907
C	3.203854	-0.063875	-0.196956
C	1.006815	-1.882493	-1.023616
C	1.089617	-2.337788	1.324108
C	2.452368	2.042386	0.528318
C	-0.330398	-2.245711	-1.055473
C	-0.246974	-2.708915	1.309547
C	1.122389	2.066881	-0.186793
C	-0.945296	-2.662099	0.114855
C	0.035246	1.404811	0.374275
C	0.998139	2.723577	-1.400999
C	-1.175808	1.397258	-0.297688
C	2.359563	2.723170	1.820868
C	-0.223042	2.708877	-2.061233
C	-1.310975	2.042699	-1.522915
C	-3.468710	1.205756	0.242049
C	-3.724545	2.551005	0.479702
C	-4.509551	0.314975	0.023611
C	-5.036939	3.000050	0.483276
C	-5.817741	0.776781	0.041711
C	-6.088150	2.119770	0.264024
H	3.539826	-1.596470	1.235199
H	3.827614	-2.249948	-1.726356
H	5.747223	-0.926671	-0.781645
H	5.894526	-2.098608	0.527354
H	6.221090	-2.578512	-1.134794
H	2.939185	-4.224261	-0.515917
H	4.177528	-4.043931	0.726896
H	4.630885	-4.470406	-0.920484
H	1.476252	-1.559629	-1.944895
H	1.634820	-2.375479	2.259145
H	3.216189	2.557020	-0.062929
H	-0.881665	-2.203773	-1.985205
H	-0.731185	-3.031764	2.221370
H	0.118800	0.893441	1.326698
H	1.847557	3.236147	-1.833702
H	-0.325471	3.209402	-3.014919
H	-2.252587	2.024061	-2.057082
H	-2.915438	3.246379	0.665370
H	-4.295344	-0.730948	-0.155221
H	-5.235799	4.048181	0.666262
H	-6.628029	0.079487	-0.128003
H	-7.109288	2.477367	0.269419

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	1.733824
O2	C14	1.423698
O2	C11	1.341222
O3	C11	1.201166
O4	C21	1.364026
O4	C25	1.369527
N5	C22	1.148394
C6	H31	1.094611
C6	C11	1.510004
C6	C8	1.517498
C6	C7	1.535728
C7	C10	1.524504
C7	H32	1.094391
C7	C9	1.525738
C8	C12	1.392991
C8	C13	1.389970
C9	H35	1.091048
C9	H34	1.092626
C9	H33	1.090521
C10	H37	1.092824
C10	H38	1.091106
C10	H36	1.090407
C12	H39	1.083221
C12	C15	1.386031
C13	H40	1.083033
C13	C16	1.387236
C14	H41	1.094460
C14	C22	1.463819
C14	C17	1.510241
C15	H42	1.081691
C15	C18	1.386054
C16	H43	1.081718
C16	C18	1.384606
C17	C20	1.385996
C17	C19	1.391048
C19	C21	1.385007
C19	H44	1.084246
C20	C23	1.388311
C20	H45	1.082345
C21	C24	1.391418
C23	H46	1.081912
C23	C24	1.384622
C24	H47	1.082735
C25	C27	1.387284
C25	C26	1.389829
C26	H48	1.082900
C26	C28	1.387095
C27	H49	1.082507
C27	C29	1.387427
C28	H50	1.082408
C28	C30	1.388528
C29	H51	1.082399
C29	C30	1.387863
C30	H52	1.081955

Solvation input


CPCM Dielectric	-0.03179921Eh
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	-1706.65743517	Eh
Nuclear Repulsion	3022.33517971	Eh
Electronic Energy	-4728.99261487	Eh
One Electron Energy	-8339.78736236	Eh
Two Electron Energy	3610.79474748	Eh
Potential Energy	-3407.19920952	Eh
Kinetic Energy	1700.54177435	Eh
Virial Ratio	2.00359630
Dispersion correction	-0.032081083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.78741	-17.53913	0.24828
y	-5.12954	4.66364	-0.46590
z	-6.53200	5.29559	-1.23641
μ [Debye]			3.41721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65743517	Eh
Final Single Point Energy	-1706.68951625
CPCM Dielectric	-0.03179921	Eh
Nuclear Repulsion	3022.33517971	Eh
Dispersion correction	-0.032081083	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License