Fenvalerate_CONF94_octanol

Title:	Fenvalerate_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459777
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_CONF94_octanol
Cl	0.683393	-3.226820	4.452367
O	2.233702	0.865742	-0.419790
O	0.921170	0.309962	-2.139905
O	-3.290698	2.127705	-0.036762
N	3.351711	3.733858	0.781542
C	2.289790	-1.385916	-1.061462
C	1.975721	-2.382474	-2.197298
C	1.873403	-1.850230	0.317850
C	2.907722	-3.584913	-2.097714
C	0.528072	-2.854184	-2.263291
C	1.722409	-0.006700	-1.303596
C	0.555847	-1.736850	0.757518
C	2.811685	-2.403443	1.183297
C	1.605438	2.143221	-0.331656
C	0.181949	-2.160810	2.022945
C	2.455140	-2.837105	2.451697
C	0.333592	2.026398	0.470989
C	1.138745	-2.707933	2.862681
C	-0.882795	2.202574	-0.171191
C	0.383989	1.638578	1.805104
C	-2.060853	1.960840	0.524890
C	2.590783	3.019682	0.302581
C	-0.799566	1.426741	2.493021
C	-2.023155	1.572600	1.856794
C	-3.492265	1.874146	-1.368029
C	-4.318666	2.750987	-2.055883
C	-2.953157	0.760555	-2.002172
C	-4.609170	2.509873	-3.391166
C	-3.242309	0.539628	-3.340943
C	-4.067823	1.409538	-4.041334
H	3.378138	-1.256993	-1.043408
H	2.207595	-1.864076	-3.133118
H	2.749536	-4.260621	-2.939787
H	3.958132	-3.287130	-2.108632
H	2.732503	-4.157683	-1.184506
H	-0.187593	-2.035082	-2.321082
H	0.264308	-3.472920	-1.403781
H	0.385924	-3.467824	-3.154679
H	-0.205557	-1.304818	0.118892
H	3.844785	-2.494100	0.870611
H	1.401604	2.556337	-1.324491
H	-0.844844	-2.055570	2.346745
H	3.201256	-3.261398	3.110117
H	-0.903559	2.514070	-1.207866
H	1.333195	1.491762	2.305949
H	-0.772676	1.124865	3.531612
H	-2.946978	1.388953	2.390972
H	-4.734167	3.611825	-1.546820
H	-2.318237	0.066327	-1.465528
H	-5.256510	3.193763	-3.925073
H	-2.819966	-0.325762	-3.835682
H	-4.289873	1.228813	-5.084814

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	1.733116
O2	C14	1.426337
O2	C11	1.343015
O3	C11	1.200696
O4	C21	1.362283
O4	C25	1.370107
N5	C22	1.148243
C6	H31	1.096106
C6	C11	1.510889
C6	C8	1.513759
C6	C7	1.543337
C7	H32	1.094651
C7	C10	1.523992
C7	C9	1.524599
C8	C12	1.393599
C8	C13	1.391192
C9	H33	1.091188
C9	H34	1.091859
C9	H35	1.092115
C10	H38	1.091482
C10	H36	1.089240
C10	H37	1.091404
C12	H39	1.083619
C12	C15	1.385946
C13	H40	1.083184
C13	C16	1.387093
C14	C22	1.463334
C14	H41	1.094502
C14	C17	1.508469
C15	H42	1.081770
C15	C18	1.385626
C16	H43	1.081772
C16	C18	1.385095
C17	C19	1.386734
C17	C20	1.390254
C19	C21	1.389527
C19	H44	1.082662
C20	C23	1.385246
C20	H45	1.083233
C21	C24	1.387847
C23	C24	1.386806
C23	H46	1.081907
C24	H47	1.082830
C25	C26	1.387419
C25	C27	1.390273
C26	C28	1.387627
C26	H48	1.082972
C27	H49	1.083080
C27	C29	1.387345
C28	H50	1.082502
C28	C30	1.387989
C29	C30	1.388800
C29	H51	1.082608
C30	H52	1.082044

Solvation input


CPCM Dielectric	-0.03150141Eh
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	-1706.65451205	Eh
Nuclear Repulsion	3001.17342014	Eh
Electronic Energy	-4707.82793219	Eh
One Electron Energy	-8296.43282734	Eh
Two Electron Energy	3588.60489515	Eh
Potential Energy	-3407.18780602	Eh
Kinetic Energy	1700.53329398	Eh
Virial Ratio	2.00359959
Dispersion correction	-0.032054190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10239	0.72170	-0.38069
y	-10.56627	9.27608	-1.29020
z	-25.85749	24.64947	-1.20802
μ [Debye]			4.59556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65451205	Eh
Final Single Point Energy	-1706.68656624
CPCM Dielectric	-0.03150141	Eh
Nuclear Repulsion	3001.17342014	Eh
Dispersion correction	-0.032054190	Eh

Report data

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