Fenvalerate_CONF162_octanol

Title:	Fenvalerate_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459731
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_CONF162_octanol
Cl	3.006809	-6.410963	-2.260640
O	0.886500	0.788271	-0.182355
O	2.693129	-0.270537	0.579184
O	-2.910151	4.060712	-0.030376
N	2.385250	2.722072	2.207095
C	0.623305	-1.498096	0.283963
C	0.184284	-1.769645	1.747645
C	1.268579	-2.699782	-0.361755
C	-0.411881	-0.528673	2.405232
C	-0.823140	-2.911774	1.774039
C	1.539491	-0.298381	0.244587
C	2.401417	-3.309465	0.172823
C	0.693609	-3.255399	-1.499285
C	1.556953	2.040357	-0.179857
C	2.943249	-4.443757	-0.410592
C	1.220347	-4.392806	-2.093985
C	0.558829	3.066907	-0.654649
C	2.343773	-4.980796	-1.539151
C	-0.702205	3.091466	-0.069431
C	0.891024	3.952539	-1.666262
C	-1.650689	3.985119	-0.540575
C	2.025242	2.385969	1.169149
C	-0.058745	4.869484	-2.100551
C	-1.330008	4.882811	-1.554581
C	-3.471820	2.973257	0.590110
C	-4.067874	3.177811	1.824778
C	-3.498603	1.721952	-0.014642
C	-4.699130	2.117176	2.460658
C	-4.118246	0.667669	0.639550
C	-4.720405	0.858865	1.876847
H	-0.279131	-1.249590	-0.281396
H	1.069818	-2.069349	2.316728
H	-1.251316	-0.133863	1.827742
H	-0.789585	-0.778903	3.397663
H	0.315091	0.273632	2.544183
H	-1.715009	-2.661678	1.193900
H	-1.141531	-3.113018	2.797948
H	-0.413053	-3.839006	1.372964
H	2.873070	-2.915359	1.063013
H	-0.189412	-2.800388	-1.931653
H	2.429868	2.018767	-0.839573
H	3.821394	-4.906464	0.019654
H	0.752410	-4.811915	-2.974701
H	-0.940442	2.412340	0.739987
H	1.874370	3.926555	-2.117903
H	0.188484	5.567976	-2.888859
H	-2.075836	5.583029	-1.909419
H	-4.042045	4.159030	2.281873
H	-3.043863	1.565756	-0.985173
H	-5.167945	2.278041	3.422868
H	-4.134640	-0.308570	0.172176
H	-5.205374	0.032466	2.379458

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	1.733650
O2	C14	1.420293
O2	C11	1.337718
O3	C11	1.201504
O4	C25	1.372237
O4	C21	1.360978
N5	C22	1.148870
C6	C11	1.510054
C6	C8	1.509099
C6	C7	1.552045
C6	H31	1.093516
C7	H32	1.094463
C7	C10	1.523174
C7	C9	1.525728
C8	C12	1.393129
C8	C13	1.390423
C9	H34	1.090960
C9	H33	1.092713
C9	H35	1.091553
C10	H37	1.090991
C10	H38	1.090317
C10	H36	1.092950
C12	H39	1.081764
C12	C15	1.385848
C13	C16	1.387377
C13	H40	1.083376
C14	C22	1.469204
C14	H41	1.094382
C14	C17	1.508471
C15	C18	1.386156
C15	H42	1.081826
C16	C18	1.384073
C16	H43	1.081794
C17	C20	1.384940
C17	C19	1.390428
C19	C21	1.385718
C19	H44	1.083110
C20	C23	1.389768
C20	H45	1.082416
C21	C24	1.391724
C23	H46	1.081870
C23	C24	1.383608
C24	H47	1.082809
C25	C26	1.386192
C25	C27	1.390038
C26	H48	1.082771
C26	C28	1.388443
C27	H49	1.083105
C27	C29	1.386880
C28	H50	1.082365
C28	C30	1.387312
C29	H51	1.082474
C29	C30	1.389264
C30	H52	1.082011

Solvation input


CPCM Dielectric	-0.03467156Eh
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	-1706.65699616	Eh
Nuclear Repulsion	2893.34572944	Eh
Electronic Energy	-4600.00272560	Eh
One Electron Energy	-8080.78052001	Eh
Two Electron Energy	3480.77779441	Eh
Potential Energy	-3407.19550558	Eh
Kinetic Energy	1700.53850942	Eh
Virial Ratio	2.00359797
Dispersion correction	-0.029250584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.91939	17.92297	-1.99642
y	7.07964	-7.04574	0.03390
z	14.00969	-15.24701	-1.23732
μ [Debye]			5.97069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65699616	Eh
Final Single Point Energy	-1706.68624675
CPCM Dielectric	-0.03467156	Eh
Nuclear Repulsion	2893.34572944	Eh
Dispersion correction	-0.029250584	Eh

Report data

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