Fenvalerate_CONF93_octanol

Title:	Fenvalerate_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459776
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_CONF93_octanol
Cl	-2.174554	-3.165305	3.086813
O	2.316143	0.608659	0.525830
O	2.789463	0.537209	-1.650909
O	-2.388354	2.518699	-0.194828
N	2.620336	2.742506	3.014069
C	2.438376	-1.535614	-0.432673
C	2.507408	-2.313825	-1.763232
C	1.281110	-1.925316	0.455224
C	2.793499	-3.786719	-1.494746
C	1.273996	-2.168705	-2.646401
C	2.520944	-0.037548	-0.631754
C	-0.011539	-1.474593	0.198905
C	1.480884	-2.768372	1.542624
C	2.436741	2.022557	0.508870
C	-1.077551	-1.849661	0.999883
C	0.426246	-3.157685	2.356582
C	1.253190	2.714022	-0.127886
C	-0.847618	-2.692736	2.075897
C	-0.035431	2.265080	0.128314
C	1.465013	3.822452	-0.936426
C	-1.106844	2.928796	-0.450234
C	2.542017	2.408003	1.918265
C	0.380817	4.490418	-1.485050
C	-0.910929	4.042263	-1.252594
C	-2.808153	1.311317	-0.677337
C	-3.909339	0.741368	-0.048222
C	-2.210497	0.679949	-1.761396
C	-4.412166	-0.464725	-0.510343
C	-2.721800	-0.532701	-2.206125
C	-3.819385	-1.112170	-1.587415
H	3.360689	-1.774118	0.114701
H	3.364436	-1.909502	-2.309551
H	3.697332	-3.921832	-0.897280
H	1.969563	-4.272671	-0.968251
H	2.939679	-4.322322	-2.434184
H	0.403910	-2.666696	-2.215130
H	1.460077	-2.634212	-3.615875
H	1.005807	-1.128641	-2.835851
H	-0.206538	-0.810679	-0.633345
H	2.477282	-3.127780	1.769732
H	3.362377	2.334327	0.013154
H	-2.072280	-1.482105	0.784305
H	0.603543	-3.811520	3.199955
H	-0.214386	1.412653	0.773475
H	2.472920	4.164898	-1.134660
H	0.542352	5.356836	-2.112380
H	-1.760884	4.551057	-1.689401
H	-4.366519	1.243113	0.795709
H	-1.357914	1.117114	-2.265723
H	-5.269024	-0.904675	-0.016311
H	-2.250085	-1.023509	-3.048073
H	-4.210333	-2.057461	-1.939746

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	1.733791
O2	C14	1.419133
O2	C11	1.341465
O3	C11	1.200469
O4	C21	1.369555
O4	C25	1.366315
N5	C22	1.148396
C6	H31	1.098710
C6	C11	1.513490
C6	C8	1.509799
C6	C7	1.542973
C7	C9	1.524254
C7	C10	1.523927
C7	H32	1.093818
C8	C13	1.390357
C8	C12	1.392764
C9	H34	1.091887
C9	H35	1.091230
C9	H33	1.091849
C10	H37	1.091422
C10	H38	1.090665
C10	H36	1.091347
C12	C15	1.385144
C12	H39	1.082334
C13	H40	1.083310
C13	C16	1.387931
C14	C17	1.511415
C14	C22	1.464939
C14	H41	1.095325
C15	C18	1.386164
C15	H42	1.082154
C16	C18	1.384807
C16	H43	1.081764
C17	C20	1.388245
C17	C19	1.388428
C19	C21	1.386781
C19	H44	1.083923
C20	H45	1.082794
C20	C23	1.386596
C21	C24	1.386352
C23	H46	1.081812
C23	C24	1.386898
C24	H47	1.082633
C25	C27	1.389605
C25	C26	1.390409
C26	C28	1.386020
C26	H48	1.083043
C27	H49	1.082754
C27	C29	1.389149
C28	H50	1.082511
C28	C30	1.389481
C29	H51	1.082721
C29	C30	1.386823
C30	H52	1.081921

Solvation input


CPCM Dielectric	-0.03316556Eh
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	-1706.65497785	Eh
Nuclear Repulsion	3063.89884397	Eh
Electronic Energy	-4770.55382182	Eh
One Electron Energy	-8421.98130181	Eh
Two Electron Energy	3651.42747999	Eh
Potential Energy	-3407.19467277	Eh
Kinetic Energy	1700.53969492	Eh
Virial Ratio	2.00359608
Dispersion correction	-0.033844945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.73163	-8.02843	0.70320
y	-9.84308	9.17913	-0.66395
z	-24.25635	22.26652	-1.98983
μ [Debye]			5.62349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65497785	Eh
Final Single Point Energy	-1706.68882279
CPCM Dielectric	-0.03316556	Eh
Nuclear Repulsion	3063.89884397	Eh
Dispersion correction	-0.033844945	Eh

Report data

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