Fenvalerate_CONF95_water

Title:	Fenvalerate_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459817
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_CONF95_water
Cl	-2.435744	-3.013285	2.683090
O	2.465409	0.623799	0.607788
O	2.916649	0.515103	-1.573944
O	-2.349159	2.333468	0.171228
N	2.743966	2.840260	3.030001
C	2.582717	-1.534551	-0.304879
C	2.821341	-2.358780	-1.585774
C	1.319269	-1.892888	0.441502
C	3.124163	-3.807140	-1.219263
C	1.687817	-2.300462	-2.602317
C	2.666999	-0.043506	-0.539358
C	0.071580	-1.439745	0.018046
C	1.380006	-2.704870	1.568594
C	2.516461	2.042222	0.551694
C	-1.084882	-1.782602	0.699720
C	0.232683	-3.061083	2.263329
C	1.274369	2.648407	-0.057071
C	-0.992437	-2.592397	1.820213
C	0.021175	2.184367	0.324512
C	1.391658	3.685430	-0.971434
C	-1.106178	2.771836	-0.223010
C	2.646835	2.470893	1.945199
C	0.249927	4.273668	-1.496384
C	-1.006484	3.817008	-1.128626
C	-2.887670	1.242493	-0.458554
C	-4.012742	0.684943	0.139766
C	-2.374333	0.707070	-1.633179
C	-4.625364	-0.411397	-0.445172
C	-2.999631	-0.394995	-2.204113
C	-4.122315	-0.960042	-1.618952
H	3.425172	-1.749508	0.364761
H	3.720190	-1.945886	-2.052689
H	3.964485	-3.881126	-0.526797
H	2.264830	-4.295578	-0.755725
H	3.381223	-4.378572	-2.112107
H	0.795805	-2.814309	-2.240946
H	1.995719	-2.800854	-3.521631
H	1.403146	-1.282255	-2.867174
H	-0.016379	-0.800705	-0.852525
H	2.339067	-3.064708	1.920049
H	3.407786	2.387495	0.017830
H	-2.044960	-1.417592	0.360711
H	0.301513	-3.690323	3.140222
H	-0.086714	1.380358	1.043329
H	2.371549	4.037638	-1.267224
H	0.338966	5.085675	-2.205087
H	-1.901139	4.265926	-1.540444
H	-4.401760	1.109847	1.056540
H	-1.499966	1.128741	-2.111328
H	-5.499676	-0.841992	0.025163
H	-2.595485	-0.811403	-3.117603
H	-4.600566	-1.818887	-2.070073

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	1.733447
O2	C14	1.420449
O2	C11	1.342341
O3	C11	1.201972
O4	C21	1.375715
O4	C25	1.369980
N5	C22	1.150070
C6	H31	1.097431
C6	C11	1.511721
C6	C8	1.510560
C6	C7	1.541748
C7	C9	1.524394
C7	H32	1.093810
C7	C10	1.523692
C8	C13	1.390446
C8	C12	1.393335
C9	H34	1.091738
C9	H33	1.091386
C9	H35	1.090773
C10	H37	1.091024
C10	H36	1.091015
C10	H38	1.089923
C12	H39	1.083514
C12	C15	1.385509
C13	H40	1.082960
C13	C16	1.387766
C14	C17	1.510248
C14	C22	1.463767
C14	H41	1.094844
C15	C18	1.385575
C15	H42	1.081623
C16	C18	1.384535
C16	H43	1.081491
C17	C20	1.387528
C17	C19	1.389760
C19	C21	1.384133
C19	H44	1.083867
C20	H45	1.082464
C20	C23	1.387496
C21	C24	1.386529
C23	H46	1.081454
C23	C24	1.386489
C24	H47	1.082372
C25	C27	1.389222
C25	C26	1.390912
C26	H48	1.082753
C26	C28	1.385431
C27	C29	1.389788
C27	H49	1.082105
C28	H50	1.082150
C28	C30	1.389903
C29	H51	1.082217
C29	C30	1.386402
C30	H52	1.081596

Solvation input


CPCM Dielectric	-0.03856011Eh
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	-1706.64260925	Eh
Nuclear Repulsion	3064.97744063	Eh
Electronic Energy	-4771.62004989	Eh
One Electron Energy	-8424.29734431	Eh
Two Electron Energy	3652.67729442	Eh
Potential Energy	-3407.17358778	Eh
Kinetic Energy	1700.53097853	Eh
Virial Ratio	2.00359395
Dispersion correction	-0.033633566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.27751	-9.52109	0.75642
y	-10.49172	9.81010	-0.68163
z	-22.85407	20.82546	-2.02861
μ [Debye]			5.76940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64260925	Eh
Final Single Point Energy	-1706.67624282
CPCM Dielectric	-0.03856011	Eh
Nuclear Repulsion	3064.97744063	Eh
Dispersion correction	-0.033633566	Eh

Report data

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