Fenvalerate_CONF209_water

Title:	Fenvalerate_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459791
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_CONF209_water
Cl	-2.728521	-3.929775	1.051603
O	2.050258	0.465394	0.082603
O	3.632840	0.073733	1.602278
O	-2.408600	2.959257	-1.387314
N	1.279185	2.296344	2.840003
C	2.833780	-1.753719	0.231643
C	3.381064	-1.863364	-1.209245
C	1.429351	-2.291173	0.407371
C	4.766409	-1.235553	-1.320386
C	3.427357	-3.326578	-1.629191
C	2.904400	-0.331381	0.733061
C	0.409377	-2.025206	-0.503913
C	1.134547	-3.069471	1.521373
C	2.066320	1.857785	0.383083
C	-0.867544	-2.527847	-0.313352
C	-0.139861	-3.576926	1.731681
C	1.153673	2.517425	-0.616282
C	-1.131928	-3.298999	0.807937
C	-0.226971	2.432566	-0.466989
C	1.714854	3.130579	-1.725462
C	-1.046558	2.961131	-1.453604
C	1.628519	2.084895	1.764829
C	0.880931	3.663763	-2.699047
C	-0.493643	3.577115	-2.572448
C	-3.081851	2.112028	-0.537378
C	-2.873731	0.738643	-0.556056
C	-4.037718	2.677877	0.292244
C	-3.634863	-0.067267	0.278139
C	-4.801378	1.857476	1.111073
C	-4.599427	0.484632	1.111424
H	3.501117	-2.327648	0.880263
H	2.710118	-1.328513	-1.887131
H	5.464026	-1.687454	-0.611984
H	5.168495	-1.387441	-2.322481
H	4.758249	-0.158510	-1.143643
H	2.443823	-3.796482	-1.607166
H	4.086755	-3.900271	-0.974158
H	3.809459	-3.417585	-2.646555
H	0.596152	-1.430155	-1.388046
H	1.911936	-3.293141	2.241503
H	3.079442	2.259386	0.288399
H	-1.644177	-2.318593	-1.036736
H	-0.347336	-4.182003	2.603658
H	-0.651067	1.961878	0.411644
H	2.790410	3.187586	-1.831557
H	1.305999	4.145095	-3.569298
H	-1.143179	3.990554	-3.333434
H	-2.131145	0.298405	-1.210576
H	-4.189727	3.749743	0.288671
H	-3.477172	-1.137709	0.271639
H	-5.553028	2.298049	1.752751
H	-5.191737	-0.153312	1.753556

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	1.733886
O2	C14	1.424535
O2	C11	1.336976
O3	C11	1.204276
O4	C21	1.363655
O4	C25	1.376029
N5	C22	1.150106
C6	H31	1.093362
C6	C8	1.513987
C6	C7	1.545218
C6	C11	1.509786
C7	C9	1.525018
C7	C10	1.522988
C7	H32	1.093510
C8	C13	1.390560
C8	C12	1.393386
C9	H35	1.091479
C9	H34	1.090384
C9	H33	1.092116
C10	H37	1.092244
C10	H38	1.090557
C10	H36	1.090245
C12	C15	1.385456
C12	H39	1.081971
C13	H40	1.083028
C13	C16	1.387752
C14	H41	1.093922
C14	C22	1.467130
C14	C17	1.505583
C15	H42	1.081772
C15	C18	1.386313
C16	C18	1.383743
C16	H43	1.081438
C17	C20	1.386060
C17	C19	1.391283
C19	H44	1.083236
C19	C21	1.387268
C20	H45	1.082278
C20	C23	1.388373
C21	C24	1.391748
C23	C24	1.383108
C23	H46	1.081527
C24	H47	1.082556
C25	C26	1.389190
C25	C27	1.386412
C26	C28	1.387333
C26	H48	1.083347
C27	H49	1.082597
C27	C29	1.388062
C28	C30	1.389007
C28	H50	1.082014
C29	H51	1.082050
C29	C30	1.387618
C30	H52	1.081729

Solvation input


CPCM Dielectric	-0.04171528Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.64355049	Eh
Nuclear Repulsion	2992.24290487	Eh
Electronic Energy	-4698.88645536	Eh
One Electron Energy	-8278.71357551	Eh
Two Electron Energy	3579.82712015	Eh
Potential Energy	-3407.16734421	Eh
Kinetic Energy	1700.52379372	Eh
Virial Ratio	2.00359875
Dispersion correction	-0.030397848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92004	-19.09657	0.82347
y	-2.61333	2.11161	-0.50172
z	-13.92295	11.21623	-2.70673
μ [Debye]			7.30350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64355049	Eh
Final Single Point Energy	-1706.67394834
CPCM Dielectric	-0.04171528	Eh
Nuclear Repulsion	2992.24290487	Eh
Dispersion correction	-0.030397848	Eh

Report data

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