Fenvalerate_CONF49_octanol

Title:	Fenvalerate_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459757
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_CONF49_octanol
Cl	-2.895759	-3.418010	1.558790
O	2.146318	0.462391	-0.062490
O	3.724119	-0.102319	1.405525
O	-2.227293	2.531378	-1.675431
N	1.418267	2.046841	2.856319
C	2.717431	-1.822149	0.029783
C	3.085431	-1.951828	-1.462744
C	1.299146	-2.231522	0.374050
C	4.492199	-1.421927	-1.723320
C	2.977807	-3.408214	-1.896127
C	2.947532	-0.421036	0.546121
C	0.204816	-1.854690	-0.401991
C	1.065781	-2.978586	1.523861
C	2.190646	1.812967	0.365367
C	-1.084100	-2.214906	-0.043097
C	-0.218049	-3.347431	1.899137
C	1.246112	2.603477	-0.504787
C	-1.286426	-2.959449	1.108631
C	-0.061517	2.156083	-0.667104
C	1.681404	3.769502	-1.112461
C	-0.940041	2.902159	-1.437923
C	1.767448	1.914955	1.769811
C	0.792257	4.499736	-1.891375
C	-0.514507	4.076906	-2.052504
C	-2.881076	1.674044	-0.827709
C	-2.914798	1.887094	0.544836
C	-3.567235	0.613551	-1.399877
C	-3.632175	1.012228	1.346741
C	-4.295575	-0.244010	-0.586435
C	-4.323522	-0.054839	0.787826
H	3.402566	-2.460175	0.594883
H	2.384267	-1.360944	-2.058570
H	4.584451	-0.351461	-1.528360
H	5.231780	-1.938586	-1.107344
H	4.768504	-1.575558	-2.767372
H	3.680848	-4.034928	-1.342439
H	3.210760	-3.509169	-2.957053
H	1.977248	-3.813779	-1.742432
H	0.338858	-1.276293	-1.306590
H	1.899552	-3.283964	2.144572
H	3.204618	2.217780	0.291570
H	-1.920752	-1.913717	-0.659138
H	-0.374080	-3.929874	2.797210
H	-0.384397	1.238745	-0.189502
H	2.701593	4.106785	-0.982156
H	1.120648	5.411159	-2.372980
H	-1.208913	4.648934	-2.655073
H	-2.389186	2.723703	0.988564
H	-3.536533	0.465519	-2.472257
H	-3.652663	1.172557	2.416973
H	-4.833742	-1.070347	-1.032859
H	-4.881589	-0.732077	1.419896

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	1.732880
O2	C14	1.417421
O2	C11	1.338953
O3	C11	1.201351
O4	C21	1.360480
O4	C25	1.371527
N5	C22	1.148835
C6	H31	1.093538
C6	C8	1.515796
C6	C7	1.542685
C6	C11	1.510850
C7	H32	1.093519
C7	C10	1.523307
C7	C9	1.525677
C8	C13	1.390909
C8	C12	1.393485
C9	H35	1.090867
C9	H34	1.092402
C9	H33	1.091979
C10	H36	1.092523
C10	H37	1.090882
C10	H38	1.090515
C12	C15	1.385592
C12	H39	1.082040
C13	H40	1.083380
C13	C16	1.387479
C14	H41	1.094285
C14	C22	1.470361
C14	C17	1.508051
C15	C18	1.386275
C15	H42	1.081761
C16	C18	1.384507
C16	H43	1.081721
C17	C20	1.385049
C17	C19	1.391547
C19	H44	1.083450
C19	C21	1.386577
C20	H45	1.082370
C20	C23	1.389436
C21	C24	1.392415
C23	C24	1.382888
C23	H46	1.081885
C24	H47	1.082823
C25	C27	1.386664
C25	C26	1.389391
C26	H48	1.083087
C26	C28	1.386749
C27	C29	1.388372
C27	H49	1.082984
C28	H50	1.082369
C28	C30	1.388877
C29	H51	1.082474
C29	C30	1.387501
C30	H52	1.081482

Solvation input


CPCM Dielectric	-0.03382007Eh
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	-1706.65667882	Eh
Nuclear Repulsion	3033.44506820	Eh
Electronic Energy	-4740.10174702	Eh
One Electron Energy	-8361.45118848	Eh
Two Electron Energy	3621.34944147	Eh
Potential Energy	-3407.19650874	Eh
Kinetic Energy	1700.53982991	Eh
Virial Ratio	2.00359700
Dispersion correction	-0.031883977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.32802	-17.71018	0.61784
y	-3.71024	3.52156	-0.18868
z	-16.01375	13.57692	-2.43683
μ [Debye]			6.40789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65667882	Eh
Final Single Point Energy	-1706.6885628
CPCM Dielectric	-0.03382007	Eh
Nuclear Repulsion	3033.4450682	Eh
Dispersion correction	-0.031883977	Eh

Report data

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