Fenvalerate_CONF69_octanol

Title:	Fenvalerate_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459764
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_CONF69_octanol
Cl	-2.683760	-2.232137	2.419600
O	2.278919	0.376758	-1.166031
O	3.501220	0.584804	0.686688
O	-2.561871	1.120589	0.636439
N	3.998158	3.360506	-1.126004
C	2.802959	-1.618882	-0.008575
C	3.121208	-2.370687	-1.309988
C	1.413787	-1.830445	0.566144
C	4.532895	-2.033900	-1.778917
C	2.980487	-3.872751	-1.094944
C	2.940122	-0.117554	-0.109789
C	0.284595	-1.980343	-0.233798
C	1.246265	-1.789652	1.946986
C	1.935015	1.757688	-1.146814
C	-0.977103	-2.108866	0.327586
C	-0.008098	-1.905734	2.525187
C	0.919524	2.041860	-0.063861
C	-1.112899	-2.066849	1.705731
C	-0.344718	1.490341	-0.247593
C	1.214717	2.755406	1.088736
C	-1.317222	1.665649	0.725169
C	3.116122	2.625312	-1.095245
C	0.233166	2.916363	2.057143
C	-1.029990	2.377587	1.883593
C	-3.209592	0.983672	-0.559966
C	-4.038073	-0.123178	-0.690578
C	-3.119730	1.922918	-1.580538
C	-4.772105	-0.296084	-1.854091
C	-3.851680	1.729395	-2.743780
C	-4.676647	0.623004	-2.889706
H	3.530106	-1.934914	0.744720
H	2.420183	-2.066953	-2.092356
H	4.662615	-0.972559	-2.000329
H	5.274288	-2.309201	-1.025386
H	4.773362	-2.580920	-2.691777
H	3.645003	-4.220678	-0.300532
H	3.242893	-4.414476	-2.004984
H	1.964123	-4.163061	-0.827027
H	0.370267	-2.005819	-1.312434
H	2.109166	-1.664071	2.589729
H	1.479534	1.931887	-2.124803
H	-1.841924	-2.234553	-0.310016
H	-0.115345	-1.873367	3.601030
H	-0.560640	0.929088	-1.148487
H	2.194497	3.187358	1.244176
H	0.456434	3.469498	2.959743
H	-1.793563	2.505516	2.640496
H	-4.111316	-0.838559	0.118732
H	-2.493720	2.800395	-1.479923
H	-5.418834	-1.158746	-1.949065
H	-3.777454	2.459216	-3.539788
H	-5.244944	0.481933	-3.799518

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	1.733359
O2	C11	1.340590
O2	C14	1.423238
O3	C11	1.201047
O4	C21	1.361659
O4	C25	1.367360
N5	C22	1.148670
C6	C11	1.510974
C6	H31	1.093651
C6	C8	1.518176
C6	C7	1.536284
C7	H32	1.093522
C7	C10	1.523891
C7	C9	1.525182
C8	C13	1.391565
C8	C12	1.391924
C9	H34	1.092366
C9	H35	1.091040
C9	H33	1.091923
C10	H37	1.091098
C10	H38	1.090438
C10	H36	1.092577
C12	C15	1.386922
C12	H39	1.082333
C13	H40	1.083276
C13	C16	1.386080
C14	C22	1.466439
C14	H41	1.092827
C14	C17	1.511543
C15	C18	1.385456
C15	H42	1.081780
C16	H43	1.081660
C16	C18	1.384937
C17	C20	1.387360
C17	C19	1.391488
C19	C21	1.386637
C19	H44	1.083161
C20	H45	1.081995
C20	C23	1.388222
C21	C24	1.389714
C23	H46	1.081894
C23	C24	1.384183
C24	H47	1.082733
C25	C27	1.389901
C25	C26	1.388725
C26	C28	1.386529
C26	H48	1.082644
C27	H49	1.082579
C27	C29	1.387924
C28	C30	1.387924
C28	H50	1.082342
C29	C30	1.387792
C29	H51	1.082486
C30	H52	1.081952

Solvation input


CPCM Dielectric	-0.03433583Eh
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	-1706.65321877	Eh
Nuclear Repulsion	3086.97472810	Eh
Electronic Energy	-4793.62794687	Eh
One Electron Energy	-8468.54178956	Eh
Two Electron Energy	3674.91384269	Eh
Potential Energy	-3407.19855649	Eh
Kinetic Energy	1700.54533772	Eh
Virial Ratio	2.00359172
Dispersion correction	-0.033937616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.65249	-14.93461	-1.28212
y	-10.52503	9.12913	-1.39590
z	-15.38931	14.15849	-1.23082
μ [Debye]			5.74430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65321877	Eh
Final Single Point Energy	-1706.68715639
CPCM Dielectric	-0.03433583	Eh
Nuclear Repulsion	3086.9747281	Eh
Dispersion correction	-0.033937616	Eh

Report data

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